chempirical

Phenoxyethyl isobutyrate

C12H16O3CAS 103-60-6208.26 g/mol

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EsterEther

Properties

Molecular formula
C12H16O3
Molar mass
208.26 g/mol
Exact mass
208.1099 Da
Density
1.052 g/mL (at 20 °C)
Boiling point
125–127 °C (at 4 Torr)
logP
2.26Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS by 1,680 ECHA notifiers. Aggregated from 1,680 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
103-60-6
SMILES
CC(C)C(=O)OCCOc1ccccc1
InChIKey
MJTPMXWJHPOWGH-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Propanoic acid, 2-methyl-, 2-phenoxyethyl ester
  • Isobutyric acid, 2-phenoxyethyl ester
  • Ethanol, 2-phenoxy-, isobutyrate
  • NSC 227210
  • NSC 406209
  • β-Phenoxyethyl isobutyrate
  • 2-Phenoxyethyl 2-methylpropanoate
  • 2-Phenoxyethyl isobutyrate
  • Phenirate

Work with Phenoxyethyl isobutyrate

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

2-Phenylethyl isobutyrate103-48-068 % similar Benzyl isobutyrate103-28-658 % similar Ethylene glycol phenyl ether acetate6192-44-558 % similar Cinnamyl isobutyrate103-59-351 % similar 1,2-Diphenoxyethane104-66-550 % similar Phenoxyethyl acrylate48145-04-650 % similar Propyl isobutyrate644-49-549 % similar Isoamyl isobutyrate2050-01-347 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6 Beta-asarone5273-86-9

Elsewhere

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