chempirical

Dimethyl sebacate

C12H22O4CAS 106-79-6230.30 g/mol

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Ester

Properties

Molecular formula
C12H22O4
Molar mass
230.30 g/mol
Exact mass
230.1518 Da
Density
0.9944 g/mL (at 25 °C)
Melting point
38 °C
Boiling point
293 °C (at 154 Torr)
logP
2.45Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
9

Hazards

Danger
Corrosive (GHS05)

Aggregated from 218 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P354+P338, P317, P501

Identifiers

CAS number
106-79-6
SMILES
COC(=O)CCCCCCCCC(=O)OC
InChIKey
ALOUNLDAKADEEB-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3

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

Names and synonyms

7 names
  • Decanedioic acid, 1,10-dimethyl ester
  • Sebacic acid, dimethyl ester
  • Decanedioic acid, dimethyl ester
  • Dimethyl octane-1,8-dicarboxylate
  • Dimethyldecanedioate
  • Dimethyl decane-1,10-dioate
  • NSC 9415

Reactions

Work with Dimethyl sebacate

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

Dimethyl octadecanedioate1472-93-1100 % similar 1,12-Dimethyl dodecanedioate1731-79-9100 % similar Dimethyl pimelate1732-08-7100 % similar Dimethyl suberate1732-09-8100 % similar Dimethyl azelate1732-10-1100 % similar Dimethyladipate627-93-094 % similar Rhodasolv RPDE NA95481-62-289 % similar Dimethyl glutarate1119-40-089 % similar

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

Same formula

Dipropyl adipate106-19-4 (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl 2,2-dihydroxyacetate111969-64-3 1,3-Diethyl 2-(1-methylbutyl)propanedioate117-47-5 Dibutyl succinate141-03-7 1,6-Hexanediol diglycidyl ether16096-31-4 Diethyl suberate2050-23-9 Diethyl isoamylmalonate5398-08-3 Dodecanedioic acid693-23-2

Elsewhere

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