Trimethylene carbonate

C4H6O3CAS 2453-03-4102.09 g/mol

Open in Covalent MOL file
OOO
Carbonate

Properties

Molecular formula
C4H6O3
Molar mass
102.09 g/mol
Exact mass
102.0317 Da
Melting point
47–48 °C
Boiling point
160–165 °C
logP
0.54Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
2453-03-4
SMILES
O=C1OCCCO1
InChIKey
YFHICDDUDORKJB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2

Weigh it out

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

Names and synonyms

11 names
  • 1,3-Dioxan-2-one
  • Carbonic acid, cyclic trimethylene ester
  • Carbonic acid, trimethylene ester
  • 1,3-Propanediol, cyclic carbonate
  • m-Dioxan-2-one
  • 1,3-Propylene carbonate
  • Cyclic trimethylene carbonate
  • 1,3-Carbonyldioxypropane
  • 2-Oxo-1,3-dioxane
  • Cyclo(trimethylene carbonate)
  • m-Dioxanone

Work with Trimethylene carbonate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Poly(trimethylene carbonate)31852-84-3

Similar compounds

Ethylene carbonate96-49-173 % similar Dibutyl carbonate542-52-965 % similar Dicaprylyl carbonate1680-31-559 % similar Dipropyl carbonate623-96-155 % similar Bis(2-chloroethyl) carbonate623-97-255 % similar 1,3-Diacetoxypropane628-66-048 % similar Diethyl carbonate105-58-845 % similar Dipropyl peroxydicarbonate16066-38-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetic anhydride108-24-7 Propylene carbonate108-32-7 Methyl (2R)-2-oxiranecarboxylate111058-32-3 3-Oxetanecarboxylic acid114012-41-8 (4R)-4-Methyl-1,3-dioxolan-2-one16606-55-6 1-Hydroxy-1-cyclopropanecarboxylic acid17994-25-1 α-Hydroxy-γ-butyrolactone19444-84-9 P-Dioxanone3041-16-5

Elsewhere

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