Dimethylbenzylcarbinyl butyrate

C14H20O2CAS 10094-34-5220.31 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C14H20O2
Molar mass
220.31 g/mol
Exact mass
220.1463 Da
Density
0.96–0.971 g/mL
Boiling point
237–255 °C
logP
3.35Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Hazards

Environmental Hazard (GHS09)

Aggregated from 2,051 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number
10094-34-5
SMILES
CCCC(=O)OC(C)(C)Cc1ccccc1
InChIKey
SHSGYHAHMQLYRB-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • Butanoic acid, 1,1-dimethyl-2-phenylethyl ester
  • Butyric acid, α,α-dimethylphenethyl ester
  • Benzyldimethylcarbinyl butyrate
  • α,α-Dimethylphenethyl butyrate
  • 1,1-Dimethyl-2-phenylethyl butyrate

Work with Dimethylbenzylcarbinyl butyrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dimethylbenzylcarbinyl acetate151-05-359 % similar Benzyl butyrate103-37-756 % similar 2-Phenylethyl butanoate103-52-655 % similar 1-Phenylhexan-3-one29898-25-745 % similar Cinnamyl butyrate103-61-743 % similar Butyl phenylacetate122-43-043 % similar Ethyl 3-phenylpropanoate2021-28-543 % similar Pentyl benzeneacetate5137-52-042 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Adamantyl methacrylate16887-36-8 2,5-Di-tert-butyl-1,4-benzoquinone2460-77-7 2-Methyl-2-adamantyl acrylate249562-06-9 3-Cyclohexenylmethyl 3-cyclohexenecarboxylate2611-00-9 8-Phenyloctanoic acid26547-51-3 4-(Heptyloxy)benzaldehyde27893-41-0 3,5-Di-tert-butyl-1,2-benzoquinone3383-21-9 Dicyclopentanyl methacrylate34759-34-7

Elsewhere

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