chempirical

Neopentyl glycol dibenzoate

C19H20O4CAS 4196-89-8312.37 g/mol

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Ester

Properties

Molecular formula
C19H20O4
Molar mass
312.37 g/mol
Exact mass
312.1362 Da
Melting point
49 °C
logP
3.73Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 58 ECHA notifiers. Aggregated from 58 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
4196-89-8
SMILES
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIKey
DYJIIMFHSZKBDY-UHFFFAOYSA-N
InChI
InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3

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Names and synonyms

8 names
  • 1,3-Propanediol, 2,2-dimethyl-, 1,3-dibenzoate
  • 1,3-Propanediol, 2,2-dimethyl-, dibenzoate
  • 2,2-Dimethyltrimethylene benzoate
  • Benzoflex S 312
  • 2,2-Dimethyl-1,3-propanediol dibenzoate
  • NSC 166504
  • 2,2-Dimethyl-1,3-propylene glycol dibenzoate
  • Uniplex 512

Work with Neopentyl glycol dibenzoate

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

Pentaerythrityl tetrabenzoate4196-86-570 % similar Trimethylolpropane tribenzoate54547-34-165 % similar Ethyl benzoate93-89-059 % similar Propyl benzoate2315-68-656 % similar Benzyl benzoate120-51-455 % similar Di-O-benzoyldiethylene glycol120-55-855 % similar Isobutyl benzoate120-50-354 % similar Phenylethyl benzoate94-47-353 % similar

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

Same formula

Bisphenol A diacetate10192-62-8 Bis(4-glycidyloxyphenyl)methane2095-03-6 Benzyl butyl phthalate85-68-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook