Methyl p-tert-butylphenylacetate

C13H18O2CAS 3549-23-3206.28 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C13H18O2
Molar mass
206.28 g/mol
Exact mass
206.1307 Da
Density
0.995–1.003 g/mL
logP
2.70Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 92 ECHA notifiers. Aggregated from 92 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
3549-23-3
SMILES
COC(=O)Cc1ccc(C(C)(C)C)cc1
InChIKey
HXVTYMWVMVKVTF-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3

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Names and synonyms

5 names
  • Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
  • Acetic acid, (p-tert-butylphenyl)-, methyl ester
  • Methyl 4-tert-butylbenzeneacetate
  • Methyl 4-tert-butylphenylacetate
  • (4-tert-Butylphenyl)acetic acid methyl ester

Work with Methyl p-tert-butylphenylacetate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

p-Tolylacetic acid methyl ester23786-13-262 % similar Methyl phenylacetate101-41-761 % similar Methyl (4-hydroxyphenyl)acetate14199-15-660 % similar Methyl 4-methoxybenzeneacetate23786-14-360 % similar Methyl (4-bromophenyl)acetate41841-16-160 % similar Methyl 4-chlorobenzeneacetate52449-43-160 % similar Methyl 2-(4-(bromomethyl)phenyl)acetate7398-42-760 % similar 4-Methoxycarbonylmethyl-benzoic acid methyl ester52787-14-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isoamyl phenylacetate102-19-2 1-Adamantylacrylate121601-93-2 Phenylethyl isovalerate140-26-1 4′-Hydroxyheptanophenone14392-72-4 Ibuprofen15687-27-1 Tricyclodecenyl propionate17511-60-3 4-Hexylbenzoic acid21643-38-9 Phenylethyl 2-methylbutyrate24817-51-4

Elsewhere

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