Atrolactic acid

C₉H₁₀O₃CAS 515-30-0166.18 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₉H₁₀O₃
Molar mass: 166.18 g/mol
Exact mass: 166.0630 Da
Melting point: 116.5 °C
Boiling point: 127 °C (at 12 Torr)
logP: 0.98Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

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

Identifiers

CAS number

515-30-0

SMILES

CC(O)(C(=O)O)c1ccccc1

InChIKey

NWCHELUCVWSRRS-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

24 names · show all

Benzeneacetic acid, α-hydroxy-α-methyl-
Mandelic acid, α-methyl-
α-Hydroxy-α-methylbenzeneacetic acid
α-Hydroxy-α-phenylpropionic acid
2-Hydroxy-2-phenylpropionic acid
2-Phenyl-2-hydroxypropionic acid
α-Phenyllactic acid
2-Phenyllactic acid
Atrolactinic acid
α-Methylmandelic acid
α-Hydroxy-2-phenylpropionic acid
DL-Atrolactic acid
DL-α-Methylmandelic acid
(±)-α-Hydroxy-α-methylbenzeneacetic acid
DL-α-Phenyllactic acid
(±)-2-Hydroxy-2-phenylpropionic acid
(±)-Atrolactic acid
DL-2-Phenyllactic acid
(±)-2-Phenyllactic acid
2-Hydroxy-2-phenylpropanoic acid
(RS)-2-Phenyllactic acid
2-Hydroxy-2-phenyl-2-methylacetic acid
NSC 128998
NSC 401846

Reactions

Atrolactic acidproduct

Work with Atrolactic 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

2,2-Diphenylpropionic acid5558-66-760 % similar 2-Methyl-2-phenylpropanoic acid826-55-160 % similar Benzilic acid76-93-757 % similar Triphenylacetic acid595-91-555 % similar 2,2-Diphenylglycine3060-50-250 % similar 2-Ethyl-2-phenylbutyric acid5465-28-150 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-250 % similar 1-Phenylcyclopentanecarboxylic acid77-55-447 % similar

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

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

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