1-Phenylethyl formate

Details

• Internal ID: 8fe98c5e-5a13-472e-8353-0fc9d6439ff4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: 1-phenylethyl formate
• SMILES (Canonical): CC(C1=CC=CC=C1)OC=O
• SMILES (Isomeric): CC(C1=CC=CC=C1)OC=O
• InChI: InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3
• InChI Key: RUDZCBJWUDOPTP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₂
• Molecular Weight: 150.17 g/mol
• Exact Mass: 150.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00

Synonyms

• Styralyl formate
• 7775-38-4
• alpha-Methylbenzyl formate
• FEMA No. 2688
• alpha-Phenylethyl formate
• 1-Phenyl-1-ethyl formate
• Methylphenylcarbinyl formate
• alpha-Methylbenzyl methanoate
• UNII-3W5QCG0H58
• 1-Phenyl-1-ethyl methanoate
• Benzyl alcohol, alpha-methyl-, formate
• Benzenemethanol, alpha-methyl-, formate
• 3W5QCG0H58
• alpha-Methylbenzyl alcohol formate
• alpha-Methylbenzenemethanol formate
• EINECS 231-893-7
• NSC 404480
• .alpha.-Methylbenzyl formate
• Benzenemethanol, .alpha.-methyl-, formate
• Benzenemethanol, alpha-methyl-, 1-formate
• AI3-18714
• NSC-404480
• Benzenemethanol, .alpha.-methyl-, 1-formate
• 1-phenylethyl ormate
• a-Methylbenzyl formate
• Benzyl alcohol, .alpha.-methyl-, formate
• SCHEMBL96936
• FEMA 2688
• DTXSID90864118
• Formic acid, 1-phenylethyl ester
• CHEBI:156170
• RUDZCBJWUDOPTP-UHFFFAOYSA-N
• .ALPHA.-PHENYLETHYL FORMATE
• NSC404480
• .ALPHA.-METHYLBENZYL FORMATE [FHFI]
• Q27258119

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.96%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.75%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.30%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.90%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.85%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.09%	94.23%

Plants that contains it

• Coffea arabica

Cross-Links

• PubChem: 346286
• LOTUS: LTS0207353
• wikiData: Q27258119