Results for:
PubChem ID: 7822

5-methylheptan-3-one

Mass-Spectra

Compound Details

Synonymous names	5-Methylheptan-3-one 5-METHYL-3-HEPTANONE 541-85-5 3-Heptanone, 5-methyl- Ethyl 2-methylbutyl ketone Ethyl sec-amyl ketone 3-Methyl-5-heptanone 2-Methylbutyl ethyl ketone DTXSID9047047 9RQ13D247K NSC-100734 EINECS 208-793-7 NSC 100734 BRN 0506345 UNII-9RQ13D247K starbld0016504 5-Methylheptanone-(3) EC 208-793-7 4-01-00-03344 (Beilstein Handbook Reference) SCHEMBL104058 DTXCID7027047 CHEBI:195858 WLN: 2Y1&1V2 5-METHYL-3-HEPTANONE [MI] Tox21_303912 BBL011426 LMFA12000112 MFCD00009340 NSC100734 STL146533 AKOS000121337 AKOS016843699 MCULE-8568086135 (+/-)-5-METHYL-3-HEPTANONE 5-Methyl-3-heptanone, >=94% (GC) NCGC00357162-01 CAS-541-85-5 VS-02946 DB-052510 M0335 NS00007462 EN300-17630 InChI=1/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H
Microorganism:	Yes
IUPAC name	5-methylheptan-3-one
SMILES	CCC(C)CC(=O)CC
Inchi	InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
Formula	C8H16O
PubChem ID	7822
Molweight	128.21
LogP	2.2
Atoms	9
Bonds	4
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	ketones
CHEBI-ID	195858
Supernatural-ID	SN0293686

mVOC Specific Details

Boiling Point	Degree Reference 157 median
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007038

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Escherichia Coli NA NA Kunze et al. 2013 Prokaryota Pseudomonas Aeruginosa NA NA Kunze et al. 2013 Eukaryota Chaetomium Indicum NA Moisan et al. 2021 Eukaryota Trichoderma Viride NA Moisan et al. 2021 Prokaryota Bacillus Amyloliquefaciens na na Asari et al. 2016 Prokaryota Lentilactobacillus Buchneri NA NA Squara et al. 2022 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Prokaryota Lactobacillus Plantarum NA NA Zhang et al. 2022 Eukaryota Phytophthora Cinnamomi N/A Phytophthora cinnamomi Qiu R et al. 2014 Cyberlindnera Fabianii Ma et al. 2023 Lactobacillus Plantarum Ma et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Escherichia Coli LB MCC-IMS no Prokaryota Pseudomonas Aeruginosa LB MCC-IMS no Eukaryota Chaetomium Indicum 1/5th PDA medium GC-MS no Eukaryota Trichoderma Viride 1/5th PDA medium GC-MS no Prokaryota Bacillus Amyloliquefaciens TSA/LBA GC/MS 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 Prokaryota Lactobacillus Plantarum chickpea milk UHPLC/MS no Eukaryota Phytophthora Cinnamomi Potato Dextrose Agar SPME/GC-MS/MS no Cyberlindnera Fabianii tuna cooking liquid HS-SPME-GC/MS no Lactobacillus Plantarum tuna cooking liquid HS-SPME-GC/MS no