Results for:
PubChem ID: 7775

2-methylpropyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names	Isobutyl hexanoate 105-79-3 Isobutyl caproate 2-METHYLPROPYL HEXANOATE Hexanoic acid, 2-methylpropyl ester Hexanoic acid, isobutyl ester n-Caproic acid isobutyl ester 2-Methyl-1-propyl caproate FEMA No. 2202 iso-Butyl n-hexanoate 2A3X4W9GZ0 Isobutyl caproate (natural) EINECS 203-332-6 UNII-2A3X4W9GZ0 Hexanoic Acid Isobutyl Ester AI3-24254 Isobutylhexanoate SCHEMBL129293 CHEMBL4647902 DTXSID0059322 ISOBUTYL HEXANOATE [FCC] CHEBI:87421 FEMA 2202 ISOBUTYL HEXANOATE [FHFI] hexanoic acid 2-methylpropyl ester Isobutyl hexanoate, >=98%, FG LMFA07010729 MFCD00048870 Isobutyl hexanoate, natural, >=95% AKOS015904122 CS-W010767 MCULE-1038002118 AS-75504 H0110 NS00012679 A895938 Q27159615 Isobutyl hexanoate; n-Caproic acid isobutyl ester; 2-Methyl-1-propyl caproate
Microorganism:	Yes
IUPAC name	2-methylpropyl hexanoate
SMILES	CCCCCC(=O)OCC(C)C
Inchi	InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
Formula	C10H20O2
PubChem ID	7775
Molweight	172.26
LogP	3.4
Atoms	12
Bonds	7
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	87421
Supernatural-ID	SN0382978

mVOC Specific Details

MS-Links	MS-MS Spectrum 18139 MS-MS Spectrum 18138 MS-MS Spectrum 11467 MS-MS Spectrum 11466 MS-MS Spectrum 11465 MS-MS Spectrum 18137
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005306 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006989

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Eukaryota Candida Sake King George Island, South Shetland Islands, Antarctica Arrarte et al. 2017 Prokaryota Clostridium Difficile outbreak 2006 UK Rees et al. 2016 Prokaryota Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Eukaryota Wickerhamomyces Anomalus NA NA Shi et al. 2022 Saccharomyces Cerevisiae Peng et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Eukaryota Candida Sake Yeast Nitrogen base with 1% pectin SPME / GCMS no Prokaryota Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Prokaryota Lentilactobacillus Buchneri maize silage HS-SPME coupled with GC-TOF MS no Prokaryota Lacticaseibacillus Paracasei maize silage HS-SPME coupled with GC-TOF MS no Eukaryota Wickerhamomyces Anomalus medium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l) SPME with GC-MS no Eukaryota Wickerhamomyces Anomalus solid-state fermentation starter culture Daqu SPME coupled with GC-MS no Saccharomyces Cerevisiae sea buckthorn juice HS-SPME-GC–MS/UHPLC–MS no