chempirical

Hydroxypivalyl hydroxypivalate

C10H20O4CAS 1115-20-4204.27 g/mol

Open in Covalent MOL file
HOOOOH
AlcoholEster

Properties

Molecular formula
C10H20O4
Molar mass
204.27 g/mol
Exact mass
204.1362 Da
Melting point
124–128 °C (decomposes)
Boiling point
130–135 °C (at 1 Torr)
logP
0.57Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 383 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317

Identifiers

CAS number
1115-20-4
SMILES
CC(C)(CO)COC(=O)C(C)(C)CO
InChIKey
SZCWBURCISJFEZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3

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Names and synonyms

17 names · show all
  • Propanoic acid, 3-hydroxy-2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
  • Hydracrylic acid, 2,2-dimethyl-, 3-hydroxy-2,2-dimethylpropyl ester
  • 1,3-Propanediol, 2,2-dimethyl-, mono(2,2-dimethylhydracrylate)
  • 2,2-Dimethyl-3-hydroxypropyl α,α-dimethyl-β-hydroxypropionate
  • Hydroxyneopentyl hydroxypivalate
  • Neopentyl glycol monohydroxypivalate
  • 3-(Hydroxypivaloyloxy)-2,2-dimethylpropanol
  • 3-Hydroxy-2,2-dimethylpropyl 2,2-dimethylhydracrylate
  • 3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropionate
  • 2,2-Dimethyl-3-hydroxypropyl 2,2-dimethyl-3-hydroxypropionate
  • Hydroxypivalic acid neopentyl glycol ester
  • 3-Hydroxy-2,2-dimethylpropyl hydroxypivalate
  • Ester diol 204
  • 2,2-Dimethyl-1,3-propanediol mono(hydroxypivalate)
  • Neopentyl glycol hydroxypivalate monoester
  • (3-Hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate
  • 3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate

Work with Hydroxypivalyl hydroxypivalate

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

Methyl 3-hydroxy-2,2-dimethylpropanoate14002-80-356 % similar Hydroxypivalic acid4835-90-942 % similar 2,2-Dimethyltrimethylene carbonate3592-12-941 % similar Neopentyl glycol126-30-739 % similar Diethyl bis(hydroxymethyl)malonate20605-01-039 % similar Methyl (S)-2-amino-3-hydroxy-2-methylpropanoate hydrochloride114396-63-337 % similar Neopentyl glycol diacrylate2223-82-734 % similar Ethyl 3-amino-2,2-dimethylpropanoate hydrochloride80253-38-934 % similar

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

Same formula

Diethylene glycol monobutyl ether acetate124-17-4

Elsewhere

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