1,1-Dimethyl-3-phenylpropyl acetate

Details

• Internal ID: fe4e37b5-629a-4d1b-b9fa-629e0f6e20c8
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (2-methyl-4-phenylbutan-2-yl) acetate
• SMILES (Canonical): CC(=O)OC(C)(C)CCC1=CC=CC=C1
• SMILES (Isomeric): CC(=O)OC(C)(C)CCC1=CC=CC=C1
• InChI: InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
• InChI Key: ZXFNOEJFYLQUSB-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00

Synonyms

• Dmpec acetate
• 1,1-Dimethyl-3-phenylpropyl acetate
• 2-Methyl-4-phenyl-2-butyl acetate
• Dimethylphenylethylcarbinyl acetate
• Dimethyl phenethyl carbinyl acetate
• 2-Methyl-4-phenyl-2-acetoxybutane
• dimethyl phenyl ethyl carbinyl acetate
• FEMA No. 2735
• Dimethylphenethylcarbinyl acetate
• (2-methyl-4-phenylbutan-2-yl) acetate
• Phenylethyl dimethyl carbinyl acetate
• 2-Methyl-4-phenyl-2-butanyl acetate
• alpha,alpha-Dimethylbenzenepropyl acetate
• 2-Butanol, 2-methyl-4-phenyl-, acetate
• alpha,alpha-Dimethylbenzenepropanol acetate
• 3-Acetoxy-3-methyl-1-phenylbutane
• Benzenepropanol, alpha,alpha-dimethyl-, acetate
• Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate
• 1,1-Dimethyl-3-phenylpropan-1-yl acetate
• 9YRG98MG30
• ACETIC ACID, (1,1-DIMETHYL-3-PHENYLPROPYL) ESTER
• 2-methyl-4-phenylbutan-2-yl acetate
• fema 2735
• EINECS 203-077-0
• BRN 2522047
• UNII-9YRG98MG30
• Centifolia
• AI3-24193
• Phenyl-tert-amyl acetate
• SCHEMBL873380
• Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate
• DTXSID6051518
• ZXFNOEJFYLQUSB-UHFFFAOYSA-N
• dimethyl phenylethyl carbinyl acetate
• AKOS024323719
• DIMETHYLPHENYLETHYL CARBINYL ACETATE
• METHYL-4-PHENYL-2-BUTYL ACETATE, 2-
• ALPHA,ALPHA-DIMETHYLHYDROCINNAMYL ACETATE
• 2-METHYL-4-PHENYL-2-BUTYL ACETATE [FHFI]
• Q27273387

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
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.29%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.09%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.72%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.46%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.25%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL5028	O14672	ADAM10	80.07%	97.50%

Plants that contains it

• Thymus martinezii

Cross-Links

• PubChem: 7633
• LOTUS: LTS0220923
• wikiData: Q27273387