Benzyl butyrate

Details

• Internal ID: 9bff6c50-5fe0-4fc4-826d-e8ed251f44af
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: benzyl butanoate
• SMILES (Canonical): CCCC(=O)OCC1=CC=CC=C1
• SMILES (Isomeric): CCCC(=O)OCC1=CC=CC=C1
• InChI: InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
• InChI Key: VONGZNXBKCOUHB-UHFFFAOYSA-N
• Popularity: 89 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.23 g/mol
• Exact Mass: 178.099379685 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.80

Synonyms

• 103-37-7
• Benzyl butanoate
• Benzyl n-butyrate
• Butanoic acid, phenylmethyl ester
• Phenylmethyl butanoate
• Benzyl n-butanoate
• Butyric acid, benzyl ester
• Phenylmethyl butyrate
• Benzylester kyseliny maselne
• FEMA No. 2140
• Butyric Acid Benzyl Ester
• NSC 8073
• Butanoic acid, benzyl ester
• n-Butyric acid benzyl ester
• 84L0NDE31F
• DTXSID7047510
• NSC-8073
• Benzyl butyrate (natural)
• BENZYL-N-BUTYRATE
• Benzylester kyseliny maselne [Czech]
• EINECS 203-105-1
• BRN 2047625
• UNII-84L0NDE31F
• benzyl butanate
• AI3-06120
• WLN: 3VO1R
• SCHEMBL19960
• BENZYL BUTYRATE [FCC]
• BENZYL BUTYRATE [FHFI]
• CHEMBL3183179
• DTXCID5027510
• FEMA 2140
• NSC8073
• CHEBI:173824
• Tox21_300891
• MFCD00027133
• AKOS015915631
• Benzyl butyrate, >=98%, FCC, FG
• Benzyl butyrate, natural, >=98%, FCC
• NCGC00248204-01
• NCGC00254795-01
• AS-56642
• CAS-103-37-7
• B0756
• CS-0199272
• FT-0622814
• F71210
• 4-(aminomethyl)-tetrahydro-2H-pyran-4-olhydrochloride
• Q27269535

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
CHEMBL221	P23219	Cyclooxygenase-1	97.40%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.64%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	84.97%	92.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.03%	95.50%

Plants that contains it

• Austromyrtus dulcis
• Solanum stuckertii
• Spondias mombin

Cross-Links

• PubChem: 7650
• LOTUS: LTS0115168
• wikiData: Q27269535