1-Methylbutyl acetate

Details

• Internal ID: a27b7a65-88a1-48e7-891a-541b8dcf3328
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: pentan-2-yl acetate
• SMILES (Canonical): CCCC(C)OC(=O)C
• SMILES (Isomeric): CCCC(C)OC(=O)C
• InChI: InChI=1S/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
• InChI Key: GQKZRWSUJHVIPE-UHFFFAOYSA-N
• Popularity: 56 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 130.18 g/mol
• Exact Mass: 130.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80

Synonyms

• pentan-2-yl acetate
• 2-PENTYL ACETATE
• 626-38-0
• 2-Pentanol, acetate
• 2-Acetoxypentane
• sec-Amyl acetate
• 53496-15-4
• 2-Pentanol, 2-acetate
• 2-pentanol acetate
• Acetic acid-2-pentyl ester
• Acetic acid, 2-pentyl ester
• 2-Amylester kyseliny octove
• Pentyl acetate, all isomers
• Acetic acid, sec-pentyl ester
• B570113U4Q
• sec-Pentyl acetate
• HSDB 6291
• EINECS 210-946-8
• 2-Amylester kyseliny octove [Czech]
• sek.Amylester kyseliny octove [Czech]
• BRN 1721249
• sek.Amylester kyseliny octove
• UNII-B570113U4Q
• 2-Pentanyl acetate
• SEC-AMYL ETHANOATE
• 2-Pentyl acetate, 99%
• PENT-2-YL ETHANOATE
• SCHEMBL97889
• (+/-)-2-Pentanol acetate
• 4-02-00-00155 (Beilstein Handbook Reference)
• DTXSID8052306
• FEMA NO. 4012
• GQKZRWSUJHVIPE-UHFFFAOYSA-
• 2-PENTYL ACETATE [FHFI]
• 2-PENTYL ACETATE [HSDB]
• CHEBI:179996
• (+/-)-2-PENTYL ACETATE
• AKOS037643905
• UN 1104
• AS-40089
• FT-0632640
• Q2180922
• InChI=1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.48%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.13%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.96%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.79%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.54%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.90%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.85%	96.95%

Plants that contains it

• Musa × paradisiaca

Cross-Links

• PubChem: 12278
• LOTUS: LTS0102156
• wikiData: Q2180922