2,2-Bis(hydroxymethyl)butanoic acid

C₆H₁₂O₄CAS 10097-02-6148.16 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₆H₁₂O₄
Molar mass: 148.16 g/mol
Exact mass: 148.0736 Da
Melting point: 100–102 °C
logP: -0.55Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 4

Hazards

Danger

H318 Causes serious eye damageSerious eye damage/eye irritation
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 607-420-00-9), via PubChem.

Precautionary statements

P264+P265, P273, P280, P305+P354+P338, P317, P501

Identifiers

CAS number

10097-02-6

SMILES

CCC(CO)(CO)C(=O)O

InChIKey

JVYDLYGCSIHCMR-UHFFFAOYSA-N

InChI

InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

12 names

Butanoic acid, 2,2-bis(hydroxymethyl)-
Butyric acid, 2,2-bis(hydroxymethyl)-
2,2-Bis(hydroxymethyl)butyric acid
2,2-Dimethylolbutyric acid
2,2-Dimethylolbutanoic acid
α,α-Dimethylolbutanoic acid
Nikkamer BA
2,2-Bis(methylol)butanoic acid
DMBA
Dimethylolbutyric acid
Dimethylolbutanoic acid
Bis(hydroxymethyl)butanoic acid

Work with 2,2-Bis(hydroxymethyl)butanoic 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-Diethylpropanedioic acid510-20-354 % similar Dimethylolpropionic acid4767-03-750 % similar Hydroxypivalic acid4835-90-950 % similar 2,2-Dimethylbutanoic acid595-37-950 % similar 2,2-Difluorobutyric acid2366-62-348 % similar 1,3,5,7-Adamantanetetracarboxylic acid100884-80-848 % similar Bicyclo(1.1.1)pentane-1,3-dicarboxylic acid56842-95-648 % similar Bicyclo[2.2.2]octane-1,4-dicarboxylic acid711-02-448 % similar

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

Same formula

Hydroxypropyl acrylate25584-83-2 Aldehydo-D-digitoxose527-52-6 Methyl 2-deoxy-D-erythro-pentofuranoside60134-26-1 Methyl 3,3-dimethoxypropionate7424-91-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook