Results for:
PubChem ID: 7795

3-methylbutyl Butanoate

Mass-Spectra

Compound Details

Synonymous names	Isoamyl butyrate Isopentyl butyrate 106-27-4 3-Methylbutyl butanoate Isoamyl butanoate ISOPENTYL BUTANOATE 3-Methylbutyl butyrate Butanoic acid, 3-methylbutyl ester Butyric acid, isopentyl ester Isoamyl-n-butyrate Isopentyl alcohol, butyrate Isoamyl butylate Isoamyl n-Butyrate isoamylbutyrate FEMA No. 2060 3-Methyl-1-butyl butanoate Isopentyl-n-butyrate butanoic acid 3-methylbutyl ester butyric acid isopentyl ester 505AFM77VU DTXSID3042059 CHEBI:87422 NSC-6548 WE(4:0(3Me)/4:0) Butyric Acid Isoamyl Ester Butyric acid isoamylester Isoamyl butyrate (natural) CCRIS 6556 NSC 6548 EINECS 203-380-8 BRN 1702557 UNII-505AFM77VU AI3-06126 iso-Amyl n-butyrate 3-Methylbutyl n-butyrate ISOAMYL BUTYRATE [MI] SCHEMBL112594 ISOAMYL BUTYRATE [FCC] ISOAMYL BUTYRATE [FHFI] CHEMBL3187370 DTXCID1022059 NSC6548 Tox21_300384 Isoamyl butyrate, analytical standard LMFA07010574 MFCD00044888 AKOS015907968 CS-W016198 HY-W015482 Isoamyl butyrate, >=98%, FCC, FG MCULE-8558213018 NCGC00248015-01 NCGC00254545-01 CAS-106-27-4 LS-13707 DB-254948 B0760 NS00012653 E75851 Isoamyl butyrate, natural, >=98%, FCC, FG A801410 Q49081089 InChI=1/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H
Microorganism:	Yes
IUPAC name	3-methylbutyl butanoate
SMILES	CCCC(=O)OCCC(C)C
Inchi	InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3
Formula	C9H18O2
PubChem ID	7795
Molweight	158.24
LogP	2.6
Atoms	11
Bonds	6
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	carboxylic acids
CHEBI-ID	87422
Supernatural-ID	SN0292465

mVOC Specific Details

Boiling Point	Degree Reference 179 median
MS-Links	MS-MS Spectrum 134549 MS-MS Spectrum 75005 MS-MS Spectrum 134547 MS-MS Spectrum 134548 MS-MS Spectrum 75004 MS-MS Spectrum 75003
1D-NMR-Links	1D NMR Spectrum 2087 - JEOL 400 MHz 1H NMR 1D NMR Spectrum 2781 - Varian 25.16 MHz 13C NMR
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP002550 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006500 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008044

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Pseudomonas Aeruginosa NA NA Filipiak et al. 2012 Prokaryota Klebsiella Pneumoniae clinical isolate,bacteremic patients Rees et al. 2017 Prokaryota Klebsiella Sp. n/a NA Schulz and Dickschat 2007 Eukaryota Penicillium Roqueforti n/a obtained fronm department of Biotechnology , Denmark Technical Universität at Copenhagen Jelen 2003 Prokaryota Lacticaseibacillus Paracasei NA NA Squara et al. 2022 Eukaryota Hanseniaspora Uvarum NA NA Ge et al. 2021 Eukaryota Saccharomycopsis Crataegensis NA NA Ge et al. 2021 Eukaryota Metschnikowia Pulcherrima NA NA Ge et al. 2021 Eukaryota Pichia Kluyveri NA NA Ge et al. 2021 Eukaryota Rhodosporidiobolus Lusitaniae NA NA Ge et al. 2021 Eukaryota Hanseniaspora Uvarum NA NA Mozūraitis et al. 2022 Eukaryota Pichia Fermentans NA NA Mozūraitis et al. 2022 Eukaryota Torulaspora Delbrueckii NA NA Mozūraitis et al. 2022 Saccharomyces Cerevisiae Qin et al. 2024

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Pseudomonas Aeruginosa tryptic soy broth TD/GC-MS no Prokaryota Klebsiella Pneumoniae BHI, LB, MHB, TSB SPME / GCxGC-TOFMS no Prokaryota Klebsiella Sp. n/a n/a no Eukaryota Penicillium Roqueforti wheat kernel medium incubated at 20°C for 14 days, isolation by SPME with different fibres no Prokaryota Lacticaseibacillus Paracasei maize silage HS-SPME coupled with GC-TOF MS no Eukaryota Hanseniaspora Uvarum grape juice LC-15C HPLC no Eukaryota Saccharomycopsis Crataegensis grape juice LC-15C HPLC no Eukaryota Metschnikowia Pulcherrima grape juice LC-15C HPLC no Eukaryota Pichia Kluyveri grape juice LC-15C HPLC no Eukaryota Rhodosporidiobolus Lusitaniae grape juice LC-15C HPLC no Eukaryota Hanseniaspora Uvarum YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Pichia Fermentans YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Torulaspora Delbrueckii YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Saccharomyces Cerevisiae fermentation of mulberry wine HS-SPME-GC-MS no