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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:33 UTC

Update Date

2023-02-21 17:21:35 UTC

HMDB ID

HMDB0032064

Secondary Accession Numbers

HMDB32064

Metabolite Identification

Common Name

(S)-3-Butyl-1(3H)-isobenzofuranone

Description

(S)-3-Butyl-1(3H)-isobenzofuranone, also known as 3-N-butylphthalide or L-NBP CPD, belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone (S)-3-Butyl-1(3H)-isobenzofuranone is a celery and herbal tasting compound (S)-3-Butyl-1(3H)-isobenzofuranone is found, on average, in the highest concentration within wild celeries (Apium graveolens) and lovages (Levisticum officinale) (S)-3-Butyl-1(3H)-isobenzofuranone has also been detected, but not quantified in, several different foods, such as celeriacs (Apium graveolens var. rapaceum), celery stalks (Apium graveolens var. dulce), dills (Anethum graveolens), and parsleys (Petroselinum crispum). This could make (S)-3-butyl-1(3H)-isobenzofuranone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-3-Butyl-1(3H)-isobenzofuranone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0032064
     RDKit          3D
(S)-3-Butyl-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1974    1.0263   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.3759   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.7120   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.5763    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.8746    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.1540    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.1518    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -3.1328   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.7383    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1504   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    1.2181   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.9584   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.4086    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.0183    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    1.4244   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.7131   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.0294    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.5156   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.0763    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.7234   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0470   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.4453    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -1.3223    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.7610    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7732   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.7001   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.0436   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    2.0052    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END


  Mrv1652309211808152D          

 14 15  0  0  0  0            999 V2000
   -3.5714    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    0.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    2.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032064

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1OC(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

> <INCHI_KEY>
HJXMNVQARNZTEE-UHFFFAOYSA-N

> <FORMULA>
C12H14O2

> <MOLECULAR_WEIGHT>
190.2384

> <EXACT_MASS>
190.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.287556905785287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3561848309999998

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.180465487347007

> <JCHEM_PKA_STRONGEST_BASIC>
-6.930943319783302

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.78270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylphthalide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032064
     RDKit          3D
(S)-3-Butyl-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1974    1.0263   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.3759   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.7120   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.5763    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.8746    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.1540    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.1518    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -3.1328   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.7383    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1504   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    1.2181   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.9584   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.4086    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.0183    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    1.4244   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.7131   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.0294    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.5156   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.0763    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.7234   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0470   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.4453    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -1.3223    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.7610    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7732   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.7001   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.0436   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    2.0052    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

HEADER    PROTEIN                                 21-SEP-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-SEP-18         0                                  
HETATM    1  C   UNK     0      -6.667   2.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.000   1.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.000   0.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.667  -0.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.333   0.230   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.333   1.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.868  -0.246   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.963   1.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.868   2.246   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.392  -1.711   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.242   3.652   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.710   3.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.084   5.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.448   5.381   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1    9                                                  
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    6    8   11                                                  
CONECT   10    7                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0032064
HETATM    1  C1  UNL     1      -3.197   1.026  -0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.943  -0.376  -0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.457  -0.712  -0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.132  -0.576   1.038  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.302  -0.875   1.369  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.713  -2.154   1.043  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.824  -2.152   0.232  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.471  -3.133  -0.260  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.168  -0.738   0.009  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.195  -0.150  -0.728  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.334   1.218  -0.802  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.402   1.958  -0.106  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.388   1.409   0.622  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.255   0.018   0.691  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.134   1.424  -0.540  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.366   1.713  -0.319  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.356   1.029   1.002  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.232  -0.516  -1.630  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.551  -1.076   0.035  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.235  -1.723  -0.746  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.901   0.047  -0.976  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.379   0.445   1.384  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.753  -1.322   1.593  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.431  -0.761   2.486  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.912  -0.773  -1.264  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.121   1.700  -1.366  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.470   3.044  -0.134  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.649   2.005   1.174  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   14   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
CONECT   13   14   14   28
END

HMDB0032064
     RDKit          3D
(S)-3-Butyl-1(3H)-isobenzofuranone
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1974    1.0263   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434   -0.3759   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569   -0.7120   -0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.5763    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -0.8746    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -2.1540    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -2.1518    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -3.1328   -0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -0.7383    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946   -0.1504   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    1.2181   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.9584   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    1.4086    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.0183    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    1.4244   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660    1.7131   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563    1.0294    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -0.5156   -1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -1.0763    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346   -1.7234   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0470   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.4453    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -1.3223    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.7610    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -0.7732   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.7001   -1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698    3.0436   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    2.0052    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(S)-(-)-3-Butylphthalide	MeSH
3-N-Butylphthalide	MeSH
N-Butylphthalide	MeSH
L-NBP CPD	MeSH
Colforsin	HMDB
Forskolin	HMDB

Chemical Formula

C₁₂H₁₄O₂

Average Molecular Weight

190.2384

Monoisotopic Molecular Weight

190.099379692

IUPAC Name

3-butyl-1,3-dihydro-2-benzofuran-1-one

Traditional Name

butylphthalide

CAS Registry Number

3413-15-8

SMILES

CCCCC1OC(=O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChI Key

HJXMNVQARNZTEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Benzofuranones

Alternative Parents

Substituents

Isobenzofuranone
Phthalide
Benzofuranone
Isocoumaran
Benzenoid
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032064)

Celeriac (FooDB: FOOD00214)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	177.00 to 178.00 °C. @ 15.00 mm Hg	The Good Scents Company Information System
Water Solubility	199.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.800	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.065 g/L	ALOGPS
logP	3	ALOGPS
logP	3.36	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.78 m³·mol⁻¹	ChemAxon
Polarizability	21.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.016	31661259
DarkChem	[M-H]-	140.263	31661259
DeepCCS	[M+H]+	147.808	30932474
DeepCCS	[M-H]-	143.998	30932474
DeepCCS	[M-2H]-	181.177	30932474
DeepCCS	[M+Na]+	156.81	30932474
AllCCS	[M+H]+	143.4	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	147.4	32859911
AllCCS	[M+Na]+	148.5	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.1	32859911
AllCCS	[M+HCOO]-	148.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-3-Butyl-1(3H)-isobenzofuranone	CCCCC1OC(=O)C2=C1C=CC=C2	2596.9	Standard polar	33892256
(S)-3-Butyl-1(3H)-isobenzofuranone	CCCCC1OC(=O)C2=C1C=CC=C2	1592.5	Standard non polar	33892256
(S)-3-Butyl-1(3H)-isobenzofuranone	CCCCC1OC(=O)C2=C1C=CC=C2	1661.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9700000000-a60db6c280b6eaa60eb1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0006-1900000000-d904c229292bb1e0158f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-0006-5900000000-eaf37a164a20b7e34633	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-0k96-9100000000-91e07caebaab8b4c09f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-000i-0900000000-2146ee7ffa48beef55f9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-000b-0900000000-51103c4450b69b0a893b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-0f97-3900000000-0a47a98e87c08ae044bb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 10V, Negative-QTOF	splash10-000i-0900000000-f778b0a41733b7c667b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 20V, Negative-QTOF	splash10-000i-0900000000-87c178dc0d4e990c1b99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 40V, Negative-QTOF	splash10-0059-5900000000-a54a8ddd5cde35355e32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 10V, Positive-QTOF	splash10-0006-0900000000-00db18150d760fe6b576	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 20V, Positive-QTOF	splash10-00kf-5900000000-8734ee9e85c67c76ae91	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-3-Butyl-1(3H)-isobenzofuranone 40V, Positive-QTOF	splash10-0690-9200000000-20cd801d5d09a00b292e	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12749

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011862

KNApSAcK ID

Not Available

Chemspider ID

55293

KEGG Compound ID

C17854

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61361

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1013781

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-3-Butyl-1(3H)-isobenzofuranone (HMDB0032064)

MOL for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

3D MOL for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

3D SDF for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

3D-SDF for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

PDB for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

3D PDB for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

SMILES for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

INCHI for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

Structure for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

3D Structure for HMDB0032064 ((S)-3-Butyl-1(3H)-isobenzofuranone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra