Results for:
PubChem ID: 11509

Hexan-3-one

Mass-Spectra

Compound Details

Synonymous names	3-HEXANONE Hexan-3-one 589-38-8 Ethyl propyl ketone 3-Oxohexane Aethylpropylketon Ethyl n-propyl ketone FEMA No. 3290 DTXSID2021608 CHEBI:89891 P601A79G79 63072-44-6 3-Hexanone, analytical standard 3-Hexanone (natural) Aethylpropylketon [German] BRN 1738025 EINECS 209-645-4 PENTANONE, METHYL- UNII-P601A79G79 Hexanone-(3) MFCD00009402 3-Hexanone, 98% 3-Hexanone, >=97% n-C3H7COC2H5 3-HEXANONE [FHFI] 4-01-00-03301 (Beilstein Handbook Reference) SCHEMBL107318 DTXCID501608 CHEMBL3184187 Tox21_201119 LMFA12000049 AKOS009158136 MCULE-7121523805 NCGC00248927-01 NCGC00258671-01 CAS-589-38-8 LS-13175 DB-053289 H0115 NS00012458 D90801 EN300-107420 Q223076 InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H
Microorganism:	Yes
IUPAC name	hexan-3-one
SMILES	CCCC(=O)CC
Inchi	InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
Formula	C6H12O
PubChem ID	11509
Molweight	100.16
LogP	1.2
Atoms	7
Bonds	3
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	ketones
CHEBI-ID	89891
Supernatural-ID	SN0283705

mVOC Specific Details

Boiling Point	Degree Reference 123 median
MS-Links	MS-MS Spectrum 21873 MS-MS Spectrum 21874 MS-MS Spectrum 20323 MS-MS Spectrum 20322 MS-MS Spectrum 4622 - EI-B (HITACHI RMU-6M) Positive MS-MS Spectrum 20321 MS-MS Spectrum 4623 - EI-B (HITACHI M-80B) Positive MS-MS Spectrum 21872 MS-MS Spectrum 1077 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 1078 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad MS-MS Spectrum 1079 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP000267 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006455

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Eukaryota Pythium Oligandrum N/A Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470. Sheikh et al. 2023 Prokaryota Bacillus Megaterium NA Mannaa et al. 2018 Prokaryota Pseudomonas Protegens NA Mannaa et al. 2018 Prokaryota Burkholderia Ambifaria n/a clinical Groenhagen et al. 2013 Prokaryota Collimonas Pratensis n/a NA Garbeva et al. 2014 Eukaryota Penicillium Brevicompactum compost Fischer et al. 1999 Eukaryota Saccharomyces Cerevisiae NA NA Harris et al. 2021

Method

Kingdom Species Growth Medium Applied Method Verification Eukaryota Pythium Oligandrum V8 juice agar SPME/GC-MS/MS no Prokaryota Bacillus Megaterium tryptic soy broth (TSB) gastight syringe, GC-MS no Prokaryota Pseudomonas Protegens tryptic soy broth (TSB) gastight syringe, GC-MS no Prokaryota Burkholderia Ambifaria Luria-Bertani medium, Malt Extract n/a no Prokaryota Collimonas Pratensis Headspace trapping/GC-MS no Eukaryota Penicillium Brevicompactum yest extract sucrose Tenax/GC-MS no Eukaryota Saccharomyces Cerevisiae malt extract broth HS-SPME with GC-MS no