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Showing metabocard for Butyl formate (HMDB0040575)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 02:08:15 UTC
Update Date2023-02-21 17:28:20 UTC
HMDB IDHMDB0040575
Secondary Accession Numbers
  • HMDB40575
Metabolite Identification
Common NameButyl formate
DescriptionButyl formate is a formate ester resulting from the formal condensation of formic acid with the hydroxy group of butan-1-ol. It has been found in apples, strawberries, sherry and Pamesan cheese, and it has a fruity, plum-like odour and taste. It has a role as a polar aprotic solvent, a flavouring agent and a fragrance. It derives from a butan-1-ol. Butyl formate, also known as butyl methanoate or fema 2916, 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). Butyl formate has been detected, but not quantified, in blackcurrants and pineapples.
Structure
Data?1677000500
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040575 (Butyl formate)

  Mrv1652303202019012D          

  7  6  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0040575 (Butyl formate)

HMDB0040575
     RDKit          3D
Butyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.4451    0.5720   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.1731    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -0.0450   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.8451    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.8635   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.2768   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.3646   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.7790    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.0542   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.5248   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.2666    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.2510    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.9887   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.5224   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.4201    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.8916    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.2936   -1.3095 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
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3D SDF for HMDB0040575 (Butyl formate)

  Mrv1652303202019012D          

  7  6  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040575

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3

> <INCHI_KEY>
NMJJFJNHVMGPGM-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.325231454772927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl formate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.1977486483333335

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8164655785085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.795900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butylformate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040575 (Butyl formate)

HMDB0040575
     RDKit          3D
Butyl formate
 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.4451    0.5720   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -0.1731    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0352   -0.0450   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -0.8451    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -0.8635   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    0.2768   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5143    1.3646   -0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1259    0.7790    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.0542   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    1.5248   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.2666    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -1.2510    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.9887   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -0.5224   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.4201    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -1.8916    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    0.2936   -1.3095 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  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
M  END
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PDB for HMDB0040575 (Butyl formate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.588  -1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5                                                            
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0040575 (Butyl formate)

COMPND    HMDB0040575
HETATM    1  C1  UNL     1      -2.445   0.572  -0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.268  -0.173   0.296  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.035  -0.045  -0.591  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.052  -0.845   0.085  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.273  -0.863  -0.566  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.992   0.277  -0.795  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.514   1.365  -0.393  1.00  0.00           O  
HETATM    8  H1  UNL     1      -3.126   0.779   0.633  1.00  0.00           H  
HETATM    9  H2  UNL     1      -3.077  -0.054  -0.930  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.166   1.525  -0.691  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.988   0.267   1.294  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.449  -1.251   0.422  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.270   0.989  -0.727  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.255  -0.522  -1.580  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.115  -0.420   1.132  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.632  -1.892   0.170  1.00  0.00           H  
HETATM   17  H10 UNL     1       3.959   0.294  -1.310  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7   17
END
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SMILES for HMDB0040575 (Butyl formate)

CCCCOC=O
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INCHI for HMDB0040575 (Butyl formate)

InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Butyl methanoateChEBI
FEMA 2916ChEBI
FEMA no. 2196ChEBI
Formic acid butyl esterChEBI
Formic acid, butyl esterChEBI
N-Butyl formateChEBI
N-Butyl methanoateChEBI
Butyl methanoic acidGenerator
Formate butyl esterGenerator
Formate, butyl esterGenerator
N-Butyl formic acidGenerator
N-Butyl methanoic acidGenerator
Butyl formic acidGenerator
Butylester kyseliny mravenciHMDB
hcoo(CH2)3ch3HMDB
Chemical FormulaC5H10O2
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
IUPAC Namebutyl formate
Traditional NameN-butylformate
CAS Registry Number592-84-7
SMILES
CCCCOC=O
InChI Identifier
InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChI KeyNMJJFJNHVMGPGM-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-91.5 °CNot Available
Boiling Point106.10 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.56 mg/mL at 27 °CNot Available
LogP1.396 (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 QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020353
KNApSAcK IDNot Available
Chemspider ID11125
KEGG Compound IDNot Available
BioCyc IDCPD-18956
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11614
PDB IDNot Available
ChEBI ID88514
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013381
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.. .