Results for:
PubChem ID: 13357

Methyl 2-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names	Methyl 2-methylbutyrate 868-57-5 METHYL 2-METHYLBUTANOATE Butanoic acid, 2-methyl-, methyl ester METHYL2-METHYLBUTYRATE Methyl DL-2-Methylbutyrate Methyl (S)-2-Methylbutanoate Butyric acid, 2-methyl-, methyl ester 2-Methylbutyric acid methyl ester FEMA No. 2719 Methyl anteisovalerate dl-2-Methylbutyric acid methyl ester Methyl .alpha.-methylbutyrate Methyl .alpha.-methylbutanoate OLG4D4939V DTXSID1052587 CHEBI:88538 (+/-)-Methyl 2-methylbutanoate 2-Methylbutyric acid-methyl ester DL-2-MethylbutyricAcidMethyl-d3Ester Butyric acid, .alpha.-methyl-, methyl ester methyl 2-methyl butyrate 1082582-07-7 53955-81-0 Methyl alpha-methylbutyrate Methyl alpha-methylbutanoate UNII-OLG4D4939V Methyl 2-methylbutyrate (natural) 2-methylbutanoic acid methyl ester EINECS 212-778-0 AI3-34461 SCHEMBL108113 Methyl 2-methylbutyrate, 99% (+/-)-Methyl a-methylbutyrate CHEMBL2287316 DTXCID2031160 FEMA 2719 a-Methylbutyric acid methyl ester Methyl (+/-)-2-methylbutanoate 2-Methylbutyric acid, methyl ester 2-methyl-butanoic acid methyl ester 2-Methylbutanoic acid, methyl ester Tox21_303742 LMFA07010934 MFCD00009335 AKOS009117977 alpha-methyl-butyric acid methyl ester METHYL 2-METHYLBUTYRATE [FCC] FS-3839 METHYL 2-METHYLBUTYRATE [FHFI] Methyl ester of 2-methyl-butanoic acid METHYL DL-.ALPHA.-METHYLBUTYRATE NCGC00357048-01 CAS-868-57-5 DB-056956 CS-0132254 M0758 Methyl 2-methylbutyrate, >=98%, FCC, FG Methyl 2-methylbutyrate, analytical standard NS00012916 (+/-)-METHYL .ALPHA.-METHYLBUTYRATE .ALPHA.-METHYLBUTYRIC ACID METHYL ESTER E75864 EN300-254095 Butanoic acid, 2-methyl-, methyl ester, ( )- Butanoic acid, 2-methyl-, methyl ester, (plusmn)- Butanoic acid, 2-methyl-, methyl ester, (.+/-.)- Methyl 2-methylbutyrate, natural, >=98%, FCC, FG Q24734848
Microorganism:	Yes
IUPAC name	methyl 2-methylbutanoate
SMILES	CCC(C)C(=O)OC
Inchi	InChI=1S/C6H12O2/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3
Formula	C6H12O2
PubChem ID	13357
Molweight	116.16
LogP	1.5
Atoms	8
Bonds	3
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	88538
Supernatural-ID	SN0261979

mVOC Specific Details

MS-Links	MS-MS Spectrum 14276 MS-MS Spectrum 7605 MS-MS Spectrum 14278 MS-MS Spectrum 14277 MS-MS Spectrum 7606 MS-MS Spectrum 7604
1D-NMR-Links	1D NMR Spectrum 3901 1D NMR Spectrum 4175
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007084

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Aeruginosa NA NA Fitzgerald et al. 2021 Prokaryota Pseudomonas Aeruginosa NA NA Filipiak et al. 2012 Prokaryota Mycobacterium Bovis NA NA McNerney et al. 2012 Prokaryota Lysobacter Capsici antifungal activity against the growth of Pythium ultimum, Rhizoctonia solani and Sclerotinia minor NA Vlassi et al. 2020 Eukaryota Tuber Aestivum Burgundy region Molinier et al. 2015 Eukaryota Emericella Nidulans n/a NA Fischer et al. 1999 Eukaryota Xylaria Sp. na Haematoxylon brasiletto, Morelos, Mexico Sánchez-Ortiz et al. 2016 Prokaryota Streptomyces Albus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Antibioticus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Aureofaciens n/a NA Schöller et al. 2002 Prokaryota Streptomyces Coelicolor n/a NA Schöller et al. 2002 Prokaryota Streptomyces Griseus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Hygroscopicus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Murinus n/a NA Schöller et al. 2002 Prokaryota Streptomyces Thermoviolaceus n/a NA Schöller et al. 2002 Eukaryota Tuber Melanosporum n/a Ayme Truffe of Grignan, 26230 France March et al. 2006 Eukaryota Tuber Mesentericum n/a Ayme Truffe of Grignan, 26230 France March et al. 2006 Eukaryota Tuber Rufum n/a Ayme Truffe of Grignan, 26230 France March et al. 2006 Eukaryota Tuber Simonea n/a Ayme Truffe of Grignan, 26230 France March et al. 2006 Prokaryota Streptomyces Platensis n/a S. platensis F-1 was isolated from a healthy plant of rice (Oryza sativa). Wan et al. 2008 Prokaryota Actinomycetes Sp. n/a NA Schulz and Dickschat 2007 Prokaryota Collimonas Pratensis n/a NA Garbeva et al. 2014 Prokaryota Collimonas Pratensis na rhizosphere of Marram grass in sandy dune soils, Netherlands Garbeva et al. 2014 Eukaryota Tuber Mesentericum None None March et al. 2006 Eukaryota Metschnikowia Hawaiiensis NA NA Ljunggren et al. 2019 Eukaryota Cryptococcus Wieringae NA NA Mozūraitis et al. 2022 Eukaryota Lentinula Edodes Geng et al. 2024

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Aeruginosa LB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa TSB SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa tryptic soy broth TD/GC-MS no Prokaryota Mycobacterium Bovis LG + glycerol TD/GC-MS and SIFT-MS no Prokaryota Lysobacter Capsici NA-media GC-MS no Eukaryota Tuber Aestivum HS-SPME/GC-MS yes Eukaryota Emericella Nidulans yeast extract sucrose agar n/a no Eukaryota Xylaria Sp. PDA medium SPME-GC/MS yes Prokaryota Streptomyces Albus n/a n/a no Prokaryota Streptomyces Antibioticus n/a n/a no Prokaryota Streptomyces Aureofaciens n/a n/a no Prokaryota Streptomyces Coelicolor n/a n/a no Prokaryota Streptomyces Griseus n/a n/a no Prokaryota Streptomyces Hygroscopicus n/a n/a no Prokaryota Streptomyces Murinus n/a n/a no Prokaryota Streptomyces Thermoviolaceus n/a n/a no Eukaryota Tuber Melanosporum n/a Pressure balanced head-space sampling and GC/TOF-MS no Eukaryota Tuber Mesentericum n/a Pressure balanced head-space sampling and GC/TOF-MS no Eukaryota Tuber Rufum n/a Pressure balanced head-space sampling and GC/TOF-MS no Eukaryota Tuber Simonea n/a Pressure balanced head-space sampling and GC/TOF-MS no Prokaryota Streptomyces Platensis autoclaved wheat seeds Headspace volatiles from Streptomyces platensis F1 were collected using solid-phase micro extraction (SPME) technique. The volatile compounds produced by 1-week-old cultures grown on autoclaved wheat seeds were identified using GC-MS. no Prokaryota Actinomycetes Sp. n/a n/a no Prokaryota Collimonas Pratensis Headspace trapping/GC-MS no Prokaryota Collimonas Pratensis sand containing artificial root exudates GC/MS no Eukaryota Tuber Mesentericum None Pressure balanced head-space sampling and GC/TOF-MS no Eukaryota Metschnikowia Hawaiiensis liquid YPD medium GC-MS no Eukaryota Cryptococcus Wieringae YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Lentinula Edodes Jiuqu (traditional wheat Qu) GC-IMS no