alpha,alpha-Dimethylphenethyl formate

Details

• Internal ID: 885d885d-c870-48c2-a761-d856ac88a8dd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (2-methyl-1-phenylpropan-2-yl) formate
• SMILES (Canonical): CC(C)(CC1=CC=CC=C1)OC=O
• SMILES (Isomeric): CC(C)(CC1=CC=CC=C1)OC=O
• InChI: InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
• InChI Key: CFSCYYFRHIBXMS-UHFFFAOYSA-N
• Popularity: 2 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: 2.70

Synonyms

• 10058-43-2
• alpha,alpha-Dimethylphenethyl formate
• Benzyl dimethyl carbinyl formate
• Dimethyl benzyl carbinyl formate
• 2-Benzyl-2-propyl formate
• FEMA No. 2395
• 2-methyl-1-phenylpropan-2-yl formate
• alpha,alpha-Dimethylbenzeneethyl formate
• Dimethylphenethyl formate, alpha,alpha-
• Benzeneethanol, alpha,alpha-dimethyl-, 1-formate
• 48E8S6VRQ8
• Benzeneethanol, .alpha.,.alpha.-dimethyl-, formate
• Benzeneethanol, alpha,alpha-dimethyl-, formate
• Phenethyl alcohol, alpha,alpha-dimethyl-, formate
• DTXSID50864199
• BENZYLDIMETHYLCARBINYL FORMATE
• 2-Methyl-1-phenyl-2-propyl formate
• Benzeneethanol, .alpha.,.alpha.-dimethyl-, 1-formate
• Phenethyl alcohol, .alpha.,.alpha.-dimethyl-, formate
• .ALPHA.,.ALPHA.-DIMETHYLPHENETHYL FORMATE
• DIMETHYLPHENETHYL FORMATE, .ALPHA.,.ALPHA.-
• .ALPHA.,.ALPHA.-DIMETHYLPHENETHYL FORMATE [FHFI]
• RefChem:588586
• DTXCID40812745
• 600-112-5
• (2-methyl-1-phenylpropan-2-yl) formate
• UNII-48E8S6VRQ8
• a,a-Dimethylphenethyl formate
• SCHEMBL95876
• SCHEMBL95877
• FEMA 2395
• CFSCYYFRHIBXMS-UHFFFAOYSA-N
• CHEBI:173826
• (2-methyl-1-phenylpropan-2-yl) ormate
• Alpha,alpha-dimethyl-benzeneethanol formate
• DB-253749
• Q27259135

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	97.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.95%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.56%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 61464
• NPASS: NPC134947