Results for:
PubChem ID: 11160

Methyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names	Methyl isovalerate Methyl 3-methylbutanoate 556-24-1 Methyl isopentanoate Methyl 3-methylbutyrate Isovaleric acid, methyl ester Methyl isovalerianate Butanoic acid, 3-methyl-, methyl ester FEMA No. 2753 3-Methylbutanoic acid methyl ester Isovaleric Acid Methyl Ester 3-methyl-butanoic acid methyl ester QPS4788198 Methyl isovalerate (natural) EINECS 209-117-3 UN2400 BRN 1699922 isopentanoic acid methyl ester UNII-QPS4788198 Methyl iso-valerate Isovaleric acid-methyl ester Methyl isovalerate [UN2400] [Flammable liquid] 4-02-00-00897 (Beilstein Handbook Reference) SCHEMBL112862 METHYL ISOVALERATE [MI] DTXSID5060300 METHYL ISOVALERATE [FCC] CHEBI:89832 FEMA 2753 METHYL ISOVALERATE [FHFI] Methyl isovalerate, >=99%, FG 3-methyl-butyric acid methyl ester BBL011395 LMFA07010950 MFCD00042866 STL146498 AKOS005721109 MCULE-2808202854 Methyl isovalerate, >=98.0% (GC) Methyl isovalerate, analytical standard UN 2400 AS-40996 DB-003722 I0198 NS00012914 EN300-220515 Methyl isovalerate [UN2400] [Flammable liquid] Q27162017 InChI=1/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H
Microorganism:	Yes
IUPAC name	methyl 3-methylbutanoate
SMILES	CC(C)CC(=O)OC
Inchi	InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
Formula	C6H12O2
PubChem ID	11160
Molweight	116.16
LogP	1.8
Atoms	8
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	89832
Supernatural-ID	SN0272199

mVOC Specific Details

Boiling Point	Degree Reference 114 median
MS-Links	MS-MS Spectrum 63791 MS-MS Spectrum 120792 MS-MS Spectrum 120793 MS-MS Spectrum 63790 MS-MS Spectrum 120794 MS-MS Spectrum 63789
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002112 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005218 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005298

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Aeruginosa NA NA Fitzgerald et al. 2021 Prokaryota Staphylococcus Aureus NA NA Fitzgerald et al. 2021 Prokaryota Pseudomonas Aeruginosa NA NA Davis et al. 2020 Prokaryota Streptomyces Antibioticus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Aureofaciens n/a NA Schöller et al. 2002 Prokaryota Streptomyces Hirsutus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Hygroscopicus n/a NA Schöller et al. 2002 Prokaryota Ralstonia Solanacearum na na Spraker et al. 2014 Prokaryota Actinomycetes Sp. n/a NA Schulz and Dickschat 2007 Prokaryota Collimonas Pratensis n/a NA Garbeva et al. 2014 Prokaryota Salinispora Tropica na marine sediment Groenhagen et al. 2016 Prokaryota Serratia Plymuthica na maize rhizosphere, Netherlands Garbeva et al. 2014 Eukaryota Ceratocystis Fagacearum NA Lin and Phelan 1992 Prokaryota Dyella Sp. na na Tyc et al. 2015 Prokaryota Alcaligenes Faecalis na na Su et al. 2016 Prokaryota Bacillus Cereus na na Su et al. 2016 Prokaryota Proteus Penneri na na Su et al. 2016 Prokaryota Proteus Vulgaris na na Su et al. 2016 Prokaryota Providencia Rettgeri na na Su et al. 2016 Prokaryota Pseudochrobactrum Asaccharolyticum na na Su et al. 2016 Prokaryota Pseudochrobactrum Saccharolyticum inhibition of nematicidal activity Cow dung XU et al. 2015 Prokaryota Wautersiella Falsenii inhibition of nematicidal activity Cow dung XU et al. 2015 Prokaryota Achromobacter Xylosoxidans inhibition of nematicidal activity Cow dung XU et al. 2015 Prokaryota Arthrobacter Nicotianae inhibition of nematicidal activity Cow dung XU et al. 2015 Eukaryota Phialophora Fastigiata na na Sunesson et al. 1995 Prokaryota Saccharomonospora Viridis na soil Wilkins 1996 Prokaryota Pseudochrobactrum Saccharolyticum Nematicidal activity cow dung XU et al. 2015 Prokaryota Wautersiella Falsenii Nematicidal activity cow dung XU et al. 2015 Prokaryota Arthrobacter Nicotianae Nematicidal activity cow dung XU et al. 2015 Prokaryota Achromobacter Xylosoxidans Nematicidal activity cow dung XU et al. 2015 Eukaryota Cryptococcus Wieringae NA NA Mozūraitis et al. 2022 Lentinula Edodes Geng et al. 2024 Lactobacillus Plantarum Zhang et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Aeruginosa LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa BHI SPME/GC-MS no Prokaryota Staphylococcus Aureus LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa LB broth SPME/GCxGC-MS no Prokaryota Streptomyces Antibioticus n/a n/a no Prokaryota Streptomyces Aureofaciens n/a n/a no Prokaryota Streptomyces Hirsutus n/a n/a no Prokaryota Streptomyces Hygroscopicus n/a n/a no Prokaryota Streptomyces Antibioticus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Aureofaciens Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Hirsutus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Streptomyces Hygroscopicus Emmerson's yeast starch agar Headspace trapping, GC-FID/GC-MS no Prokaryota Ralstonia Solanacearum Casamino Acid Peptone Glucose agar SPME-GC/MS no Prokaryota Actinomycetes Sp. n/a n/a no Prokaryota Collimonas Pratensis Headspace trapping/GC-MS no Prokaryota Salinispora Tropica seawater-based A1 GC/MS no Prokaryota Serratia Plymuthica sand containing artificial root exudates GC/MS no Eukaryota Ceratocystis Fagacearum no Prokaryota Dyella Sp. Tryptic soy broth agar GC/MS-Q-TOF no Prokaryota Alcaligenes Faecalis LB medium SPME-GC/MS no Prokaryota Bacillus Cereus LB medium SPME-GC/MS no Prokaryota Proteus Penneri LB medium SPME-GC/MS no Prokaryota Proteus Vulgaris LB medium SPME-GC/MS no Prokaryota Providencia Rettgeri LB medium SPME-GC/MS no Prokaryota Pseudochrobactrum Asaccharolyticum LB medium SPME-GC/MS no Prokaryota Pseudochrobactrum Saccharolyticum liquid LB SPME/GC-MS yes Prokaryota Wautersiella Falsenii liquid LB SPME/GC-MS yes Prokaryota Achromobacter Xylosoxidans liquid LB SPME/GC-MS yes Prokaryota Arthrobacter Nicotianae liquid LB SPME/GC-MS yes Eukaryota Phialophora Fastigiata DG18 GC/MS no Prokaryota Saccharomonospora Viridis Nutrient agar CM3 GC/MS no Prokaryota Pseudochrobactrum Saccharolyticum LB liquid SPME-GC/MS no Prokaryota Wautersiella Falsenii LB liquid SPME-GC/MS no Prokaryota Arthrobacter Nicotianae LB liquid SPME-GC/MS no Prokaryota Achromobacter Xylosoxidans LB liquid SPME-GC/MS no Eukaryota Cryptococcus Wieringae YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Lentinula Edodes Jiuqu (traditional wheat Qu) GC-IMS no Lactobacillus Plantarum Habanero pepper GC–IMS no