Results for:
PubChem ID: 16617

3-methylbutyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names	Isopentyl hexanoate ISOAMYL HEXANOATE 2198-61-0 3-Methylbutyl hexanoate Isoamyl caproate Hexanoic acid, 3-methylbutyl ester Isopentyl caproate Isopentyl-n-hexanoate Hexanoic acid, isopentyl ester Isopentyl alcohol, hexanoate FEMA No. 2075 iso-Amyl n-hexanoate Caproic acid isopentyl ester n-Caproic acid isoamyl ester 694171CHWH Hexanoic Acid Isoamyl Ester Hexanoic Acid Isopentyl Ester Isoamyl hexanoate (natural) Iso Amyl Caproate EINECS 218-600-8 3-methylbutyl caproate BRN 1760611 starbld0009576 AI3-00573 Fema2075 SCHEMBL873505 UNII-694171CHWH ISOAMYL HEXANOATE [FCC] CHEMBL4647691 DTXSID7062245 ISOAMYL HEXANOATE [FHFI] CHEBI:87542 FEMA 2075 CAA19861 LMFA07010760 MFCD00027280 AKOS015903311 MCULE-8207163347 LS-14023 CS-0328309 H0109 I0899 NS00012659 D90799 3-02-00-00727 (Beilstein Handbook Reference) Isoamyl Hexanoate (contains 2-Methylbutyl Hexanoate) Q27159714 Hexanoic Acid Isopentyl Ester (contains 2-Methylbutyl Hexanoate)
Microorganism:	Yes
IUPAC name	3-methylbutyl hexanoate
SMILES	CCCCCC(=O)OCCC(C)C
Inchi	InChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3
Formula	C11H22O2
PubChem ID	16617
Molweight	186.29
LogP	3.7
Atoms	13
Bonds	8
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	87542
Supernatural-ID	SN0441385

mVOC Specific Details

Boiling Point	Degree Reference 225 median
MS-Links	MS-MS Spectrum 162536 MS-MS Spectrum 162535 MS-MS Spectrum 162534 MS-MS Spectrum 54109 MS-MS Spectrum 54110 MS-MS Spectrum 54108
1D-NMR-Links	1D NMR Spectrum 4589 1D NMR Spectrum 4464
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005307 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006991

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 Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Eukaryota Saccharomyces Cerevisiae NA NA Ljunggren et al. 2019 Eukaryota Pichia Membranifaciens NA NA Mozūraitis et al. 2022 Eukaryota Saccharomyces Paradoxus NA NA Mozūraitis 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 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 Saccharomyces Cerevisiae liquid YPD medium GC-MS no Eukaryota Pichia Membranifaciens YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Saccharomyces Paradoxus YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-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