2-Methylbutyl acetate

Details

• Internal ID: 3596f720-ebb5-4689-a6b6-7fc1136730ec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-methylbutyl acetate
• SMILES (Canonical): CCC(C)COC(=O)C
• SMILES (Isomeric): CCC(C)COC(=O)C
• InChI: InChI=1S/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3
• InChI Key: XHIUFYZDQBSEMF-UHFFFAOYSA-N
• Popularity: 165 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: 2.10

Synonyms

• 624-41-9
• 2-Methyl-1-butyl acetate
• 1-Butanol, 2-methyl-, acetate
• Acetic acid 2-methylbutyl ester
• 2-methyl-1-butanol acetate
• FEMA No. 3644
• 2-methylbutanol acetate
• 1-Butanol, 2-methyl-, 1-acetate
• Active amyl acetate
• 2-Methybutyl acetate
• IY8732E0YC
• DTXSID2027254
• CHEBI:50585
• 2-methyl butyl acetate
• 2-Methylbutyl acetate (natural)
• EINECS 210-843-8
• UNII-IY8732E0YC
• starbld0000221
• Aceticacidmethylbutylester
• SCHEMBL309720
• DTXCID207254
• CHEMBL3188103
• FEMA 3644
• XHIUFYZDQBSEMF-UHFFFAOYSA-
• 2-Methylbutyl acetate, 99%, FG
• 2-METHYLBUTYL ACETATE [FCC]
• Tox21_200883
• MFCD00040494
• 2-METHYLBUTYL ACETATE [FHFI]
• AKOS015902767
• (+/-)-2-METHYLBUTYL ACETATE
• NCGC00248864-01
• NCGC00258437-01
• 2-METHYLBUTYL ACETATE, (+/-)-
• CAS-624-41-9
• LS-13346
• 2-Methylbutyl acetate, analytical standard
• 2-Methylbutyl Acetate (Active Amyl Acetate)
• A1076
• CS-0454341
• FT-0628830
• 2-Methylbutyl acetate, natural, >=95%, FG
• F87378
• InChI=1/C7H14O2/c1-4-6(2)5-9-7(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	96.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.92%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.54%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.69%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.17%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.28%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.28%	89.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.20%	100.00%

Plants that contains it

• Ananas comosus
• Myrtus communis
• Tagetes minuta
• Vitis vinifera

Cross-Links

• PubChem: 12209
• LOTUS: LTS0209792
• wikiData: Q72488968