Results for:
PubChem ID: 31265

Ethyl Hexanoate

Mass-Spectra

Compound Details

Synonymous names	ETHYLHEXANOATE SHZIWNPUGXLXDT-UHFFFAOYSA-N ETHYL HEXANOATE NATURAL ETHYL CAPROATE Ethyl caproate Ethyl hexoate Capronic ether absolute Caproic acid ethylester Ethyl butyl acetate Nat.Ethyl Hexanoate Hexanoic acid ethyl FLO6YR1SHT Ethyl hexanoate, analytical reference material Ethyl n-hexanoate Ethyl n-hexanoat Hexanoic Acid Ethyl Ester Hexanoicacid, ethyl ester Caproic acid ethyl ester Ethyl Hexanoate, Natural UNII-FLO6YR1SHT 2-Ethyl Hexanoate AC1L1L9S Ethyl ester of hexanoic acid Hexanoic acid, ethyl ester n-Caproic acid ethyl ester Ethyl hexanoate (caproate) KSC492C1J 7966AF SCHEMBL37297 ACMC-209apg PubChem15737 NSC8882 CTK3J2114 Ethyl hexanoate, >=99% WLN: 5VO2 CCRIS 6555 LS-2728 NSC 8882 NSC-8882 OR034369 SBB060316 LP030100 DTXSID3021980 DSSTox_CID_1980 CHEBI:86055 ZINC1648304 SC-26717 TRA0079762 DSSTox_GSID_21980 KB-51579 EBD3039504 CJ-26663 CJ-05942 AN-22925 ANW-18146 Hexanoic acid, mixt. with soybean oil epoxide DSSTox_RID_76440 ZINC01648304 LMFA07010434 MFCD00009511 Ethyl hexanoate (caproate) (natural) AI3-15347 TR-003708 ST50823925 RTR-003708 Acetic acid, butyl-, ethyl ester I14-2582 J-004970 AKOS008947981 BRN 1701293 FT-0654031 FEMA No. 2439 Tox21_301217 123-66-0 Ethyl hexanoate, >=98%, FCC, FG Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide 8068-81-3 MCULE-5403677128 Ethyl hexanoate, SAJ special grade, >=99.0% NCGC00255157-01 EINECS 204-640-3 CAS-123-66-0 Ethyl hexanoate, natural, >=98%, FCC, FG MolPort-003-926-588 WE(2:0/6:0)
Microorganism:	Yes
IUPAC name	ethyl hexanoate
SMILES	CCCCCC(=O)OCC
Inchi	InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3
Formula	C8H16O2
PubChem ID	31265
Molweight	144.214
LogP	2.31
Atoms	26
Bonds	25
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	Esters Ester

mVOC Specific Details

MS-Links	MS-MS Spectrum 153911 MS-MS Spectrum 90692 MS-MS Spectrum 153910 MS-MS Spectrum 90690 MS-MS Spectrum 153909 MS-MS Spectrum 90691
1D-NMR-Links	1D NMR Spectrum 4569 1D NMR Spectrum 4450

Microorganisms emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Bacteria Carnobacterium Divergens 9P n/a Ercolini et al., 2009 Bacteria Coagulase-negative Staphylococci n/a Hettinga et al., 2008 Bacteria Collimonas Pratensis Ter91 n/a Garbeva et al., 2013 Bacteria Escherichia Coli n/a Hettinga et al., 2008 Bacteria Lactobacillus Fermentum LSL 205 na na Pogačić et al., 2016 Bacteria Serratia Proteamaculans 42M n/a Ercolini et al., 2009 Bacteria Staphylococcus Aureus n/a Hettinga et al., 2008 Bacteria Streptococcus Dysgalactiae n/a Hettinga et al., 2008 Bacteria Streptococcus Uberis n/a Hettinga et al., 2008 Fungi Candida Sake King George Island,South Shetland Islands,Antarctica Arrarte et al. 2017 Fungi Geotrichum Candidum compost mixed with milky fermented product Zirbes et al. 2025 Fungi Neurospora Sitophila ATCC 46892 n/a Pastore et al.,1994 Fungi Neurospora Sp. n/a Pastore et al.,1994 Fungi Saccharomyces Cerevisiae grape vine Becher et al. 2012 Fungi Tuber Indicum None T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b Fungi Uber Melanosporum None T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b Bacteria Clostridium Difficile outbreak 2006 UK Rees et al 2016 Fungi Neurospora Sp. n/a Pastore et al., 1994 Fungi Aspergillus Candidus compost Fischer et al. 2002 Fungi Trichoderma Atroviride Crutcher et al., 2013 Fungi Trichoderma Reesei Crutcher et al., 2013 Fungi Trichoderma Virens Crutcher et al., 2013

Method

Kingdom Species Growth Medium Applied Method Verification Bacteria Carnobacterium Divergens 9P n/a n/a Bacteria Coagulase-negative Staphylococci HS-SPME/GC-MS Bacteria Collimonas Pratensis Ter91 Headspace trapping/GC-MS Bacteria Escherichia Coli Milk HS-SPME/GC-MS Bacteria Lactobacillus Fermentum LSL 205 curd-based broth medium GC/MS Yes Bacteria Serratia Proteamaculans 42M n/a n/a Bacteria Staphylococcus Aureus Milk HS-SPME/GC-MS Bacteria Streptococcus Dysgalactiae Milk HS-SPME/GC-MS Bacteria Streptococcus Uberis Milk HS-SPME/GC-MS Fungi Candida Sake Yeast Nitrogen base with 1% pectin SPME / GCMS no Fungi Geotrichum Candidum medium 863 SPME-GC-MS yes Fungi Neurospora Sitophila ATCC 46892 Malt extract Headspace/gas chromatography Fungi Neurospora Sp. Malt extract Headspace/gas chromatography Fungi Saccharomyces Cerevisiae synthetic minimal medium GC-MS, EI yes Fungi Tuber Indicum None None Yes Fungi Uber Melanosporum None None Yes Bacteria Clostridium Difficile brain heart infusion GCxGC-TOF-MS yes Fungi Neurospora Sp. potato dextrose agar dynamic headspace/gas chromatography Fungi Aspergillus Candidus yest extract sucrose Tenax/GC-MS no Fungi Trichoderma Atroviride Potato dextrose agar HS-SPME/GC-MS no Fungi Trichoderma Reesei Potato dextrose agar HS-SPME/GC-MS no Fungi Trichoderma Virens Potato dextrose agar HS-SPME/GC-MS no