4-Hydroxybenzenebutanoic acid

C₁₀H₁₂O₃CAS 7021-11-6180.20 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₁₀H₁₂O₃
Molar mass: 180.20 g/mol
Exact mass: 180.0786 Da
Melting point: 110–111 °C
Boiling point: 128–200 °C (at 0.4 Torr)
logP: 1.80Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

7021-11-6

SMILES

O=C(O)CCCc1ccc(O)cc1

InChIKey

WTDBNDAYNLGKGW-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7,11H,1-3H2,(H,12,13)

Weigh it out

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

Names and synonyms

5 names

Benzenebutanoic acid, 4-hydroxy-
Butyric acid, 4-(p-hydroxyphenyl)-
4-Carboxypropylphenol
NSC 131303
4-(4-Hydroxyphenyl)butanoic acid

Work with 4-Hydroxybenzenebutanoic 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

Phloretic acid501-97-379 % similar 4-(4-Bromophenyl)butanoic acid35656-89-471 % similar 4-Phenylbutyric acid1821-12-169 % similar 4-(4-Aminophenyl)butanoic acid15118-60-266 % similar 4-Methylbenzenebutanoic acid4521-22-666 % similar 4-(4-Fluorophenyl)butanoic acid589-06-066 % similar 4-Hydroxyphenylacetic acid156-38-763 % similar Benzenepentanoic acid2270-20-461 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 (-)-Ethyl mandelate10606-72-1 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2',5'-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2

Elsewhere

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