Acetyl triethyl citrate

C14H22O8CAS 77-89-4318.32 g/mol

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Ester

Properties

Molecular formula
C14H22O8
Molar mass
318.32 g/mol
Exact mass
318.1315 Da
Density
1.135 g/mL (at 20 °C)
Melting point
−40 °C
Boiling point
92–93 °C (at 0.045 Torr)
logP
0.76Crippen estimate
Polar surface area
105.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
9

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,604 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
77-89-4
SMILES
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
InChIKey
WEAPVABOECTMGR-UHFFFAOYSA-N
InChI
InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3

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Names and synonyms

12 names
  • 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester
  • Citric acid, triethyl ester, acetate
  • 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester
  • Triethyl acetylcitrate
  • Triethyl citrate acetate
  • Triethyl 2-acetoxy-1,2,3-propanetricarboxylate
  • Citroflex A 2
  • ATEC
  • NSC 3887
  • Citrofol AII
  • Morflex ATEC
  • Citrofol A 2

Work with Acetyl triethyl citrate

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

Acetyltributylcitrate77-90-764 % similar Triethyl citrate77-93-054 % similar Ethyl 3,3,3-trifluoropropionate352-23-847 % similar Ethyl acetate141-78-647 % similar Fructone6413-10-144 % similar Diethyl cyclopropane-1,1-dicarboxylate1559-02-043 % similar Ethyl pivalate3938-95-243 % similar Diethyl malonate105-53-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(2R,3R)-2,3-Bis(pivaloyloxy)succinic acid65259-81-6 (2S,3S)-2,3-Bis(pivaloyloxy)succinic acid76769-55-6

Elsewhere

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