Diphenolic acid

C₁₇H₁₈O₄CAS 126-00-1286.33 g/mol

Open in Covalent MOL file

Carboxylic acid Phenol

Properties

Molecular formula: C₁₇H₁₈O₄
Molar mass: 286.33 g/mol
Exact mass: 286.1205 Da
Melting point: 171.5 °C
logP: 3.27Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation91.1% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

126-00-1

SMILES

CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1

InChIKey

VKOUCJUTMGHNOR-UHFFFAOYSA-N

InChI

InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)

Weigh it out

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

Names and synonyms

17 names · show all

Benzenebutanoic acid, 4-hydroxy-γ-(4-hydroxyphenyl)-γ-methyl-
Valeric acid, 4,4-bis(p-hydroxyphenyl)-
4-Hydroxy-γ-(4-hydroxyphenyl)-γ-methylbenzenebutanoic acid
4,4-Bis(p-hydroxyphenyl)pentanoic acid
4,4-Bis(4-hydroxyphenyl)pentanoic acid
γ,γ-Bis(p-hydroxyphenyl)valeric acid
4,4-Bis(p-hydroxyphenyl)valeric acid
DPA
4,4-Bis(4-hydroxyphenyl)valeric acid
4,4-Bis(4-hydroxyphenyl)pentanic acid
4,4′-Bis(4-hydroxyphenyl)valeric acid
NSC 3371
NSC 34824
NSC 55069
Bisphenol acid
D 1274
4,4'-Bis(4-hydroxyphenyl)valeric acid

Work with Diphenolic 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 acid501-97-353 % similar 4-Hydroxybenzenebutanoic acid7021-11-650 % similar Bisphenol B77-40-750 % similar Bisphenol A-carbonic acid copolymer25037-45-046 % similar 4,4′-(1,3-Dimethylbutylidene)bis[phenol]6807-17-646 % similar 4-Hydroxyphenylacetic acid156-38-746 % similar Glycin122-87-243 % similar (4-Hydroxyphenoxy)acetic acid1878-84-843 % similar

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

Same formula

Loureirin A119425-89-7

Elsewhere

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