chempirical

Phenylmethanediol diacetate

C11H12O4CAS 581-55-5208.21 g/mol

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AcetalEster

Properties

Molecular formula
C11H12O4
Molar mass
208.21 g/mol
Exact mass
208.0736 Da
Melting point
46 °C
Boiling point
220 °C
logP
1.81Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
581-55-5
SMILES
CC(=O)OC(OC(C)=O)c1ccccc1
InChIKey
XRYSDRCNTMEYFH-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3

Weigh it out

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

Names and synonyms

13 names · show all
  • Methanediol, 1-phenyl-, 1,1-diacetate
  • Benzenemethanediol diacetate
  • Toluene-α,α-diol, diacetate
  • Methanediol, phenyl-, diacetate
  • Benzal diacetate
  • Benzylidene diacetate
  • α,α-Diacetoxytoluene
  • (Diacetoxymethyl)benzene
  • NSC 7732
  • Diacetoxyphenylmethane
  • Benzaldehyde diacetate
  • 1,1-Diacetoxymethylbenzene
  • Benzylidene 1,1-diacetatein

Work with Phenylmethanediol diacetate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Phenylethyl acetate93-92-567 % similar O-Acetylmandeloyl chloride1638-63-759 % similar (-)-O-Acetylmandelic acid51019-43-359 % similar O-Acetylmandelic acid5438-68-659 % similar Rosephenone90-17-559 % similar Rel-(3R,4S)-3-(acetyloxy)-4-phenyl-2-azetidinone133066-59-853 % similar 1-Phenyl-2-propanol acetate2114-33-251 % similar Phenyl acetate122-79-250 % similar

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

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8 Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-5

Elsewhere

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