[2-(benzoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzoate

Names

[ CAS No. ]:
76597-90-5

[ Name ]:
[2-(benzoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzoate

[Synonym ]:
2,2-bis-benzoyloxymethyl-propane-1,3-diol
2,2-Bis-benzoyloxymethyl-propan-1,3-diol
Pentaerythrite dibenzoate
dibenzoylpentaerythritol
Pentaerythritol,dibenzoate
Dwubenzoesan pentaery trytu

Chemical & Physical Properties

[ Density]:
1.272g/cm3

[ Boiling Point ]:
537.6ºC at 760 mmHg

[ Molecular Formula ]:
C19H20O6

[ Molecular Weight ]:
344.35900

[ Flash Point ]:
191.7ºC

[ Exact Mass ]:
344.12600

[ PSA ]:
93.06000

[ LogP ]:
1.67140

[ Index of Refraction ]:
1.586

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RZ2580000
CHEMICAL NAME :
Pentaerythritol, dibenzoate
CAS REGISTRY NUMBER :
76597-90-5
BEILSTEIN REFERENCE NO. :
2000379
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C19-H20-O6
MOLECULAR WEIGHT :
344.39

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1450 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
DIPHAH Dissertationes Pharmaceuticae. (Warsaw, Poland) V.1-17, 1949-65. For publisher information, see PJPPAA. Volume(issue)/page/year: 15,1,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1320 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
DIPHAH Dissertationes Pharmaceuticae. (Warsaw, Poland) V.1-17, 1949-65. For publisher information, see PJPPAA. Volume(issue)/page/year: 14,361,1962

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methanol
  • Benzoyl chloride
  • 5,5-bis(hydroxymethyl)-2-phenyl-1,3-dioxane

DownStream

Related Compounds

  • 4-((Cyclohexylamino)methyl)benzoic acid hydrochloride
  • 1-(2,3-Dimethoxyphenyl)-3-(1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)urea
  • 1-[(2,4-Dichlorophenyl)methyl]-N-(1,1-dimethylethyl)-2-methyl-1H-indole-3-methanamine
  • 2-Methoxy-6-(pyrazol-1-yl)-benzonitrile
  • 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-5-(3-iodophenyl)-3-methyl-, (S)-
  • (4-Methyl-tetrahydro-furan-2-yl)-methanol
  • N-(1-cyanocyclopentyl)-2-[4-(4-fluorobenzenesulfonyl)-1,4-diazepan-1-yl]acetamide
  • 1-Phenyl-2-(pyrrolidin-1-yl)butan-1-one
  • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carbaldehyde
  • tert-Butyl-DL-alanine