chempirical

1-Methyl octanedioate

C9H16O4CAS 3946-32-5188.22 g/mol

Open in Covalent MOL file
OOOOH
Carboxylic acidEster

Properties

Molecular formula
C9H16O4
Molar mass
188.22 g/mol
Exact mass
188.1049 Da
Density
1.047 g/mL (at 20 °C)
Melting point
17–19 °C
Boiling point
146–150 °C (at 1 Torr)
logP
1.58Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
7

Identifiers

CAS number
3946-32-5
SMILES
COC(=O)CCCCCCC(=O)O
InChIKey
KOVPXZDUVJGGFU-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

8 names
  • Octanedioic acid, 1-methyl ester
  • Suberic acid, monomethyl ester
  • Octanedioic acid, monomethyl ester
  • Suberic acid, methyl ester
  • Monomethyl suberate
  • Methyl 7-carboxyheptanoate
  • Methyl 1,8-octanedionate
  • 8-Methoxy-8-oxooctanoic acid

Work with 1-Methyl octanedioate

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

Monomethyl azelate2104-19-0100 % similar Monomethyl sebacate818-88-2100 % similar Monomethyl adipate627-91-896 % similar Monomethyl glutarate1501-27-592 % similar Monomethyl succinate3878-55-574 % similar Dimethyl sebacate106-79-672 % similar 1,12-Dimethyl dodecanedioate1731-79-972 % similar Dimethyl suberate1732-09-872 % similar

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

Same formula

Azelaic acid123-99-9 Diisopropyl malonate13195-64-7 1,3-Diethyl 2-ethylpropanedioate133-13-1 Dipropylmalonic acid1636-27-7 Dimethyl pimelate1732-08-7 Dimethyl diethylmalonate27132-23-6 Ethyl 3,3-diethoxy-2-propenoate32002-24-7 1-(1,1-Dimethylethyl) 3-ethyl propanedioate32864-38-3

Elsewhere

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