Ethyl hydrogen sebacate

C12H22O4CAS 693-55-0230.30 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C12H22O4
Molar mass
230.30 g/mol
Exact mass
230.1518 Da
logP
2.75Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
10

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
693-55-0
SMILES
CCOC(=O)CCCCCCCCC(=O)O
InChIKey
DLZCDMPHHUODDO-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)

Weigh it out

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

Names and synonyms

12 names
  • 10-Ethoxy-10-oxodecanoic acid
  • Decanedioic acid, 1-ethyl ester
  • Monoethyl sebacate
  • Sebacic acid, monoethyl ester
  • Decanedioic acid, monoethyl ester
  • Sebacic acid, ethyl ester
  • Decanedioic acid monoethyl ester
  • Sebacinsaureathylester
  • 1-Ethyl decanedioate
  • 9-(Ethoxycarbonyl)nonanoic acid
  • 10-Ethoxy-10-keto-capric acid
  • 10-Ethoxy-10-oxo-decanoic acid

Reactions

Work with Ethyl hydrogen 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

1-Ethyl heptanedioate33018-91-6100 % similar 1-Ethyl hexanedioate626-86-896 % similar Monoethyl glutarate1070-62-893 % similar Monoethyl succinate1070-34-476 % similar Diethyl sebacate110-40-774 % similar Diethyl pimelate2050-20-674 % similar Diethyl azelate624-17-974 % similar Diethyl adipate141-28-670 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dipropyl adipate106-19-4 Dimethyl sebacate106-79-6 (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

Elsewhere

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