Methyl 5-hexenoate

C7H12O2CAS 2396-80-7128.17 g/mol

Open in Covalent MOL file
OO
AlkeneEster

Properties

Molecular formula
C7H12O2
Molar mass
128.17 g/mol
Exact mass
128.0837 Da
Density
0.91 g/mL
Boiling point
175 °C
logP
1.52Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Hazards

Warning
Flammable (GHS02)Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number
2396-80-7
SMILES
C=CCCCC(=O)OC
InChIKey
ASKDFGVMJZMYEM-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3

Weigh it out

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

Names and synonyms

1 names
  • 5-Hexenoic acid, methyl ester

Work with Methyl 5-hexenoate

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

Methyl 10-undecenoate111-81-989 % similar Dimethyl glutarate1119-40-064 % similar Dimethyladipate627-93-062 % similar Dimethyl sebacate106-79-659 % similar Dimethyl octadecanedioate1472-93-159 % similar 1,12-Dimethyl dodecanedioate1731-79-959 % similar Dimethyl pimelate1732-08-759 % similar Dimethyl suberate1732-09-859 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,3-Diethoxy-1-propyne10160-87-9 2-Ethoxy-3,4-dihydro-2H-pyran103-75-3 γ-Heptalactone105-21-5 Isobutyl acrylate106-63-8 6-Heptenoic acid1119-60-4 Cyclopentaneacetic acid1123-00-8 Prenyl acetate1191-16-8 2,2-Dimethyltetrahydropyran-4-one1194-16-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook