Results for:
PubChem ID: 12613

3-methylbutyl 3-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names	ISOAMYL ISOVALERATE 659-70-1 Isopentyl 3-methylbutanoate 3-Methylbutyl 3-methylbutanoate Isopentyl isopentanoate Solusterol iso-Amyl isovalerate Isopentyl isovalerate Isoamyl valerianate Apple essence 3-Methylbutyl isovalerate Butanoic acid, 3-methyl-, 3-methylbutyl ester Isovaleric acid, isopentyl ester Isoamyl 3-methylbutanoate Isopentyl 3-methylbutyrate Isoamyl 3-methylbutyrate 3-Methylbutyl 3-methylbutyrate Isoamyl isopentanoate Isoamyl isovalerianate Isopentyl alcohol, isovalerate FEMA No. 2085 NSC 6565 Isovaleric Acid Isoamyl Ester 16M1VA1FJY 3-methylbutanoic acid 3-methylbutyl ester DTXSID8044757 CHEBI:31727 NSC-6565 Isoamyl isovalerate (natural) CCRIS 1348 EINECS 211-536-1 UNII-16M1VA1FJY BRN 1753884 AI3-06045 isoamyl_isovalerate iso-amyl iso-valerate ISOAMYLISOVALERATE Isopentyl 3-methylbutanoate # SCHEMBL113763 Isovaleric Acid Isopentyl Ester CHEMBL3189076 DTXCID6024757 ISOAMYL ISOVALERATE [MI] FEMA 2085 XINCECQTMHSORG-UHFFFAOYSA- ISOAMYL ISOVALERATE [FCC] NSC6565 ISOAMYL ISOVALERATE [FHFI] Tox21_301620 WLN: 1Y1&2OV1Y1&1 LMFA07010919 MFCD00048369 AKOS015907822 (3-methyl-1-butyl) 3-methylbutanoate MCULE-9963100536 Isoamyl isovalerate, >=98%, FCC, FG NCGC00256163-01 AS-59218 CAS-659-70-1 3-methyl-butyric acid 3-methyl-butyl ester I0196 NS00012660 D97798 Isoamyl isovalerate, natural, >=98%, FCC, FG A835290 W-104778 Q11066025 InChI=1/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
Microorganism:	Yes
IUPAC name	3-methylbutyl 3-methylbutanoate
SMILES	CC(C)CCOC(=O)CC(C)C
Inchi	InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
Formula	C10H20O2
PubChem ID	12613
Molweight	172.26
LogP	3.1
Atoms	12
Bonds	6
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	esters
CHEBI-ID	31727
Supernatural-ID	SN0431121

mVOC Specific Details

Boiling Point	Degree Reference 190 median
MS-Links	MS-MS Spectrum 154279 MS-MS Spectrum 90990 MS-MS Spectrum 154278 MS-MS Spectrum 90992 MS-MS Spectrum 154280 MS-MS Spectrum 90991
1D-NMR-Links	1D NMR Spectrum 4238 1D NMR Spectrum 3956
Massbank-Links	Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005301 Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP006523

Species emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Prokaryota Acinetobacter Baumannii NA NA Gao et al. 2016 Prokaryota Pseudomonas Aeruginosa NA NA Filipiak et al. 2012 Prokaryota Xanthomonas Campestris n/a NA Weise et al. 2012 Eukaryota Tuber Borchii None T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b Eukaryota Tuber Melanosporum None T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b Eukaryota Tuber Indicum None T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b Eukaryota Cryptococcus Wieringae NA NA Mozūraitis et al. 2022 Eukaryota Pichia Fermentans NA NA Mozūraitis et al. 2022 Eukaryota Pichia Anomala NA NA Mozūraitis et al. 2022 Eukaryota Saccharomyces Cerevisiae Peng et al. 2023

Method

Kingdom Species Growth Medium Applied Method Verification Prokaryota Acinetobacter Baumannii BacT/ALERT SA SPME/GC-MS no Prokaryota Pseudomonas Aeruginosa tryptic soy broth TD/GC-MS no Prokaryota Xanthomonas Campestris NBII Closed airflow-system/GC-MS and PTR-MS no Eukaryota Tuber Borchii None None yes Eukaryota Tuber Melanosporum None None yes Eukaryota Tuber Indicum None None yes Eukaryota Cryptococcus Wieringae 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 Pichia Anomala YPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar) SPME-GC-MS no Eukaryota Saccharomyces Cerevisiae sea buckthorn juice HS-SPME-GC–MS/UHPLC–MS no