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Showing metabocard for 3-Methylbutyl formate (HMDB0034163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:28 UTC
Update Date2023-02-21 17:23:57 UTC
HMDB IDHMDB0034163
Secondary Accession Numbers
  • HMDB34163
Metabolite Identification
Common Name3-Methylbutyl formate
Description3-Methylbutyl formate, also known as isoamyl methanoate or isopentyl formate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3-Methylbutyl formate is a blackcurrant, dry, and earthy tasting compound. Based on a literature review a significant number of articles have been published on 3-Methylbutyl formate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034163 (3-Methylbutyl formate)

  Mrv0541 05061307372D          

  8  7  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0034163 (3-Methylbutyl formate)

HMDB0034163
     RDKit          3D
3-Methylbutyl formate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.2244    1.1688   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.0562   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -1.1104    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.6281    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.3130   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.3654    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.2285    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -1.4150   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    2.1324   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.1652    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.0712   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.2479   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -2.0452    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.8534    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -1.3182    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.9459    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.5182   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.6330   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.2233    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.3366    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
M  END
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3D SDF for HMDB0034163 (3-Methylbutyl formate)

  Mrv0541 05061307372D          

  8  7  0  0  0  0            999 V2000
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034163

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
XKYICAQFSCFURC-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.150121136552842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutyl formate

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.4847677446666667

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816485456670976

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.344500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoamyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034163 (3-Methylbutyl formate)

HMDB0034163
     RDKit          3D
3-Methylbutyl formate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.2244    1.1688   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    0.0562   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -1.1104    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319    0.6281    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -0.3130   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.3654    0.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.2285    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -1.4150   -0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    2.1324   -0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.1652    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    1.0712   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -0.2479   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -2.0452    0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -0.8534    1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6821   -1.3182    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    0.9459    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.5182   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.6330   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.2233    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    0.3366    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  7 20  1  0
M  END
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PDB for HMDB0034163 (3-Methylbutyl formate)

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       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.206  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    2    3                                                  
CONECT    7    5                                                            
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0034163 (3-Methylbutyl formate)

COMPND    HMDB0034163
HETATM    1  C1  UNL     1      -2.224   1.169  -0.026  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.209   0.056  -0.321  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.596  -1.110   0.548  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.132   0.628   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.271  -0.313  -0.195  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.465   0.365   0.174  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.719  -0.229   0.091  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.749  -1.415  -0.334  1.00  0.00           O  
HETATM    9  H1  UNL     1      -1.746   2.132  -0.297  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.369   1.165   1.072  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.133   1.071  -0.612  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.304  -0.248  -1.376  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.046  -2.045   0.283  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.421  -0.853   1.612  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.682  -1.318   0.348  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.100   0.946   1.083  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.290   1.518  -0.617  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.322  -0.633  -1.256  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.104  -1.223   0.406  1.00  0.00           H  
HETATM   20  H12 UNL     1       4.578   0.337   0.384  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7
CONECT    7    8    8   20
END
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SMILES for HMDB0034163 (3-Methylbutyl formate)

CC(C)CCOC=O
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INCHI for HMDB0034163 (3-Methylbutyl formate)

InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Formic acid, isopentyl esterChEBI
Isoamyl methanoateChEBI
Isopentyl formateChEBI
Isopentyl methanoateChEBI
Formate, isopentyl esterGenerator
Isoamyl methanoic acidGenerator
Isopentyl formic acidGenerator
Isopentyl methanoic acidGenerator
3-Methylbutyl formic acidGenerator
1-Butanol, 3-methyl-, 1-formateHMDB
1-Butanol, 3-methyl-, formateHMDB
3-Methyl-1-butyl formateHMDB
Isoamyl formateHMDB
Isopentyl alcohol, formateHMDB
3-Methyl-2-butenyl formic acidGenerator
Chemical FormulaC6H12O2
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
IUPAC Name3-methylbutyl formate
Traditional Nameisoamyl formate
CAS Registry Number110-45-2
SMILES
CC(C)CCOC=O
InChI Identifier
InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
InChI KeyXKYICAQFSCFURC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-93.5 °CNot Available
Boiling Point123.00 to 124.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.5 mg/mL at 25 °CNot Available
LogP1.749 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012449
KNApSAcK IDNot Available
Chemspider ID7761
KEGG Compound IDC12293
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8052
PDB IDNot Available
ChEBI ID31726
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019851
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.. .