4-(1,1-Dimethylethyl)benzeneacetic acid

C₁₂H₁₆O₂CAS 32857-63-9192.26 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₂H₁₆O₂
Molar mass: 192.26 g/mol
Exact mass: 192.1150 Da
Melting point: 79–80 °C
logP: 2.61Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

32857-63-9

SMILES

CC(C)(C)c1ccc(CC(=O)O)cc1

InChIKey

RUAYXHSDAMWEDR-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

Weigh it out

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

Names and synonyms

8 names

Benzeneacetic acid, 4-(1,1-dimethylethyl)-
Acetic acid, (p-tert-butylphenyl)-
(p-tert-Butylphenyl)acetic acid
(4-tert-Butylphenyl)acetic acid
4-tert-Butylbenzeneacetic acid
BTS 10335
2-(4-tert-Butylphenyl)acetic acid
4-tert-Butylphenylacetic acid

Work with 4-(1,1-Dimethylethyl)benzeneacetic acid

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

1,4-Benzenediacetic acid7325-46-467 % similar 4-(Trifluoromethyl)benzeneacetic acid32857-62-864 % similar 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-563 % similar p-Tolylacetic acid622-47-959 % similar 4-Hydroxyphenylacetic acid156-38-756 % similar 4-(Hydroxymethyl)phenylacetic acid73401-74-856 % similar Methyl p-tert-butylphenylacetate3549-23-356 % similar 4-(Methylsulfonyl)phenylacetic acid90536-66-656 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Isobutyl phenylacetate102-13-6 Benzyl isovalerate103-38-8 2-Phenylethyl isobutyrate103-48-0 2-Phenylethyl butanoate103-52-6 Butyl phenylacetate122-43-0 2-(4-Ethylphenyl)-2-methylpropanoic acid1247119-83-0 1,1-Dimethylethyl 4-methylbenzoate13756-42-8 Dimethylbenzylcarbinyl acetate151-05-3

Elsewhere

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