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Showing metabocard for 3-Propylidene-1(3H)-isobenzofuranone (HMDB0031845)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:55 UTC
Update Date2023-02-21 17:21:21 UTC
HMDB IDHMDB0031845
Secondary Accession Numbers
  • HMDB31845
Metabolite Identification
Common Name3-Propylidene-1(3H)-isobenzofuranone
Description3-Propylidene-1(3H)-isobenzofuranone belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position. 3-Propylidene-1(3H)-isobenzofuranone is a celery, fenugreek, and maple tasting compound. Based on a literature review very few articles have been published on 3-Propylidene-1(3H)-isobenzofuranone.
Structure
Data?1677000081
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)


  Mrv0541 05061306102D          

 13 14  0  0  0  0            999 V2000
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

HMDB0031845
     RDKit          3D
3-Propylidene-1(3H)-isobenzofuranone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5089   -0.6813    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.0744   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.2024   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.7683   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.0003   -1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.2838   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    3.2789   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    1.1578   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.9278    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.2342    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.1356    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.9247    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.2455   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -1.5711    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.1211    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.3823   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -1.8990   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.3603    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.7776   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.6526   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -0.4094    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.0549    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.6888    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)


  Mrv0541 05061306102D          

 13 14  0  0  0  0            999 V2000
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C1\OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+

> <INCHI_KEY>
NGSZDVVHIGAMOJ-BJMVGYQFSA-N

> <FORMULA>
C11H10O2

> <MOLECULAR_WEIGHT>
174.1959

> <EXACT_MASS>
174.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.664254100780088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5793595629999997

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059361137188071

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.67510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-propylidene-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

HMDB0031845
     RDKit          3D
3-Propylidene-1(3H)-isobenzofuranone
 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5089   -0.6813    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -1.0744   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6958    0.2024   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.7683   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662    2.0003   -1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.2838   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    3.2789   -1.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090    1.1578   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.9278    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368   -0.2342    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -1.1356    0.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -0.9247    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    0.2455   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -1.5711    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.1211    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544   -0.3823   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -1.8990   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.3603    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4581    0.7776   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.6526   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -0.4094    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4808   -2.0549    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481   -1.6888    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  4  1  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2   10                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6    9   10                                                  
CONECT    9    7    8   11                                                  
CONECT   10    5    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

COMPND    HMDB0031845
HETATM    1  C1  UNL     1      -3.509  -0.681   0.432  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.086  -1.074  -0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.696   0.202  -0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.514   0.768  -0.772  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.166   2.000  -1.353  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.160   2.284  -1.143  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.838   3.279  -1.502  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.709   1.158  -0.375  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.981   0.928   0.081  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.237  -0.234   0.762  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.236  -1.136   0.975  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.929  -0.925   0.522  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.688   0.246  -0.157  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.856  -1.571   0.945  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.261   0.121   1.155  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.154  -0.382  -0.394  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.234  -1.899  -0.881  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.614  -1.360   0.749  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.458   0.778  -1.341  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.778   1.653  -0.093  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.264  -0.409   1.125  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.481  -2.055   1.525  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.248  -1.689   0.712  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   13
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12   22
CONECT   12   13   13   23
END
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SMILES for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

CC\C=C1\OC(=O)C2=CC=CC=C12
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INCHI for HMDB0031845 (3-Propylidene-1(3H)-isobenzofuranone)

InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(3E)-3-Propylidene-2-benzofuran-1(3H)-oneHMDB
3-Propylidene-phthalideHMDB
3-PropylidenephthalideHMDB
FEMA 2952HMDB
IsopropylidenephthalideHMDB
Phthalide, 3-propylidene (6ci,8ci)HMDB
Propylidene phthalideHMDB
PropylidenephthalideHMDB
Chemical FormulaC11H10O2
Average Molecular Weight174.1959
Monoisotopic Molecular Weight174.068079564
IUPAC Name(3E)-3-propylidene-1,3-dihydro-2-benzofuran-1-one
Traditional Name(3E)-3-propylidene-2-benzofuran-1-one
CAS Registry Number17369-59-4
SMILES
CC\C=C1\OC(=O)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
InChI KeyNGSZDVVHIGAMOJ-BJMVGYQFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsocoumarans
Sub ClassIsobenzofuranones
Direct ParentIsobenzofuranones
Alternative Parents
Substituents
  • Isobenzofuranone
  • Benzenoid
  • Enol ester
  • 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP2.96ALOGPS
logP2.58ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.68 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.15831661259
DarkChem[M-H]-138.18231661259
DeepCCS[M-2H]-172.58830932474
DeepCCS[M+Na]+148.12630932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+132.332859911
AllCCS[M+NH4]+141.132859911
AllCCS[M+Na]+142.332859911
AllCCS[M-H]-139.632859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.53 minutes32390414
Predicted by Siyang on May 30, 202215.3573 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.78 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2422.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid503.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid191.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid340.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid333.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid606.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid734.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1278.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid472.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1445.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid429.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid510.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA430.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water79.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Propylidene-1(3H)-isobenzofuranoneCC\C=C1\OC(=O)C2=CC=CC=C122538.6Standard polar33892256
3-Propylidene-1(3H)-isobenzofuranoneCC\C=C1\OC(=O)C2=CC=CC=C121546.4Standard non polar33892256
3-Propylidene-1(3H)-isobenzofuranoneCC\C=C1\OC(=O)C2=CC=CC=C121570.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-ec595f269a961ed15c872017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 10V, Positive-QTOFsplash10-004i-1900000000-10092db99b1592c7f7562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 20V, Positive-QTOFsplash10-004i-2900000000-e712881e6afd04de3d992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 40V, Positive-QTOFsplash10-0006-9200000000-ea8215f232dc02f09fca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 10V, Negative-QTOFsplash10-00di-0900000000-39fe5cf99c9b15ec9b792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 20V, Negative-QTOFsplash10-00b9-0900000000-af1c04d1616e7a342da32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 40V, Negative-QTOFsplash10-004i-2900000000-cc7f939be1024eda5bb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 10V, Positive-QTOFsplash10-004i-0900000000-ce9303d773b183bf4ac82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 20V, Positive-QTOFsplash10-004i-0900000000-fa96453adfd8f317590b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 40V, Positive-QTOFsplash10-0a6r-6900000000-71346f33a383af59df652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 10V, Negative-QTOFsplash10-00di-0900000000-9ecebaf6708c769393282021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 20V, Negative-QTOFsplash10-00dj-0900000000-7181869b2ee96db98c662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Propylidene-1(3H)-isobenzofuranone 40V, Negative-QTOFsplash10-0a6r-4900000000-5c28fb4bd94eceb0c88f2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008528
KNApSAcK IDNot Available
Chemspider ID4865111
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6259976
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .