1-Ethyl hexanedioate

C8H14O4CAS 626-86-8174.20 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C8H14O4
Molar mass
174.20 g/mol
Exact mass
174.0892 Da
Melting point
29 °C
Boiling point
285 °C
logP
1.19Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
626-86-8
SMILES
CCOC(=O)CCCCC(=O)O
InChIKey
UZNLHJCCGYKCIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)

Weigh it out

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

Names and synonyms

12 names
  • Hexanedioic acid, 1-ethyl ester
  • Adipic acid, monoethyl ester
  • Hexanedioic acid, monoethyl ester
  • Adipic acid, ethyl ester
  • Monoethyl adipate
  • Ethyl hydrogen adipate
  • Monoethyl hexanedioate
  • Ethyl hydrogen hexanedioate
  • 1,4-Butanedicarboxylic acid monoethyl ester
  • NSC 8877
  • 6-Ethoxy-6-oxohexanoic acid
  • 1,6-Hexandioic acid ethyl ester

Work with 1-Ethyl hexanedioate

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-Ethyl heptanedioate33018-91-696 % similar Ethyl hydrogen sebacate693-55-096 % similar Monoethyl glutarate1070-62-896 % similar Monoethyl succinate1070-34-479 % similar Diethyl adipate141-28-673 % similar Diethyl sebacate110-40-770 % similar Diethyl pimelate2050-20-670 % similar Diethyl suberate2050-23-970 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3-Diacetoxybutane1114-92-7 1,3-Butylene glycol diacetate1117-31-3 (E)-Ethyl 4,4-dimethoxybut-2-enoate114736-25-3 Diethyl succinate123-25-1 Mono-tert-butyl succinate15026-17-2 1,4-Bis(2-hydroxyethoxy)-2-butyne1606-85-5 Dimethyl 3-methylglutarate19013-37-7 Glycol diglycidyl ether2224-15-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook