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Showing metabocard for 4-Methyl-2-pentyl-1,3-dioxolane (HMDB0037288)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:45 UTC
Update Date2022-03-07 02:55:15 UTC
HMDB IDHMDB0037288
Secondary Accession Numbers
  • HMDB37288
Metabolite Identification
Common Name4-Methyl-2-pentyl-1,3-dioxolane
Description4-Methyl-2-pentyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. 4-Methyl-2-pentyl-1,3-dioxolane is a clean, fresh, and green tasting compound. Based on a literature review a significant number of articles have been published on 4-Methyl-2-pentyl-1,3-dioxolane.
Structure
Data?1563863005
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)


  Mrv0541 05061309412D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

HMDB0037288
     RDKit          3D
4-Methyl-2-pentyl-1,3-dioxolane
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9362    1.3311    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.0091   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -1.1349    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.0129    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -0.9391   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.8181   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -0.7443   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    0.5986   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.0033   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.5131    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.2623    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0912   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.2756    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.6610    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.1736   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.0336   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -1.2070    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -2.0675    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.9242    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -0.1553    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.8496   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -0.0642   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.7408    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.1402   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.6939   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    2.0918    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.3752    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.1446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.1039   -0.2575 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
Download

3D SDF for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)


  Mrv0541 05061309412D          

 11 11  0  0  0  0            999 V2000
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    2.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    3.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037288

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1OCC(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
GWMSIWCZZKMUQM-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.366004375108368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-pentyl-1,3-dioxolane

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.632836957

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.042878950969861

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
44.42940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-pentyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

HMDB0037288
     RDKit          3D
4-Methyl-2-pentyl-1,3-dioxolane
 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.9362    1.3311    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.0091   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5264   -1.1349    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.0129    0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -0.9391   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.8181   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581   -0.7443   -1.3423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    0.5986   -1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.0033   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.5131    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627    0.2623    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    2.0912   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.2756    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954    1.6610    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457   -0.1736   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.0336   -1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -1.2070    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7412   -2.0675    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979   -1.9242    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450   -0.1553    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -1.8496   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -0.0642   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -1.7408    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    1.1402   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992    0.6939   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    2.0918    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    1.3752    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -0.1446    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.1039   -0.2575 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  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 10 29  1  0
M  END
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PDB for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

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      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.356   4.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.052   5.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.720   5.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.054   3.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.824   4.801   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.387   5.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.548   3.788   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.794   5.946   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8   10                                                       
CONECT    8    2    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

COMPND    HMDB0037288
HETATM    1  C1  UNL     1      -2.936   1.331   0.534  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.143   0.009  -0.150  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.526  -1.135   0.593  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.048  -1.013   0.773  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.294  -0.939  -0.524  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.186  -0.818  -0.206  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.958  -0.744  -1.342  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.286   0.599  -1.476  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.471   1.003  -0.017  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.784   0.513   0.529  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.463   0.262   0.593  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.512   2.091  -0.064  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.424   1.276   1.528  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.895   1.661   0.563  1.00  0.00           H  
HETATM   15  H4  UNL     1      -4.246  -0.174  -0.176  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.827   0.034  -1.217  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.000  -1.207   1.580  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.741  -2.068   0.047  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.698  -1.924   1.304  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.745  -0.155   1.395  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.443  -1.850  -1.132  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.572  -0.064  -1.137  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.524  -1.741   0.349  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.419   1.140  -1.861  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.199   0.694  -2.062  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.314   2.092   0.133  1.00  0.00           H  
HETATM   27  H16 UNL     1       4.459   1.375   0.755  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.685  -0.145   1.407  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.302  -0.104  -0.258  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   11   23
CONECT    7    8
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28   29
END
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SMILES for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

CCCCCC1OCC(C)O1
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INCHI for HMDB0037288 (4-Methyl-2-pentyl-1,3-dioxolane)

InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Amyl-4-methyl-1,3-dioxolaneHMDB
2-Pentyl-4-methyl-1,3-dioxolaneHMDB
FEMA 3630HMDB
Hexaldehyde propylene glycol acetalHMDB
Hexanal propylene glycol acetalHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name4-methyl-2-pentyl-1,3-dioxolane
Traditional Name4-methyl-2-pentyl-1,3-dioxolane
CAS Registry Number1599-49-1
SMILES
CCCCCC1OCC(C)O1
InChI Identifier
InChI=1S/C9H18O2/c1-3-4-5-6-9-10-7-8(2)11-9/h8-9H,3-7H2,1-2H3
InChI KeyGWMSIWCZZKMUQM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDioxolanes
Sub Class1,3-dioxolanes
Direct Parent1,3-dioxolanes
Alternative Parents
Substituents
  • Meta-dioxolane
  • Oxacycle
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.656 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP2.35ALOGPS
logP2.63ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.43 m³·mol⁻¹ChemAxon
Polarizability19.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.88231661259
DarkChem[M-H]-133.59231661259
DeepCCS[M+H]+144.05330932474
DeepCCS[M-H]-141.25330932474
DeepCCS[M-2H]-178.20830932474
DeepCCS[M+Na]+153.2830932474
AllCCS[M+H]+137.332859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.532859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-144.032859911

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. 5.01 minutes32390414
Predicted by Siyang on May 30, 202217.7233 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.69 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2356.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid616.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid230.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid402.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid739.9 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 Acid776.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)161.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1555.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid490.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1576.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid522.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate597.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA615.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-2-pentyl-1,3-dioxolaneCCCCCC1OCC(C)O11276.4Standard polar33892256
4-Methyl-2-pentyl-1,3-dioxolaneCCCCCC1OCC(C)O11081.3Standard non polar33892256
4-Methyl-2-pentyl-1,3-dioxolaneCCCCCC1OCC(C)O11094.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9100000000-cadcc1f708efac0acc342017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 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 - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0a4i-2900000000-cf9d2f567ee7f8dcf0512016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOFsplash10-0a4i-9800000000-1f1b5e64b75f646412252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0596-9000000000-90e6d59dcc4c40db17fb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0a4i-0900000000-ee8ec82d8e74c8f362ef2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0a4i-9800000000-f09b065dddf56a5eaec12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOFsplash10-00o1-9100000000-02cc4f23e1978076762a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Positive-QTOFsplash10-0abc-9300000000-0776cbdbc041379495f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Positive-QTOFsplash10-052f-9000000000-e882f7c23955354753f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Positive-QTOFsplash10-0006-9000000000-5527863f7263644358ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 10V, Negative-QTOFsplash10-0a4i-2900000000-99bd30d90223c89d4fe42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 20V, Negative-QTOFsplash10-0a4i-5900000000-60a3b8ad36dd5eb65fc62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-2-pentyl-1,3-dioxolane 40V, Negative-QTOFsplash10-052g-9000000000-b3b14448293b75bdc5972021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB016307
KNApSAcK IDNot Available
Chemspider ID14598
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15336
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037171
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.. .