1-Cyclohexene-1-carboxylic acid

C₇H₁₀O₂CAS 636-82-8126.16 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₇H₁₀O₂
Molar mass: 126.16 g/mol
Exact mass: 126.0681 Da
Density: 1.0717 g/mL (at 47.2 °C)
Melting point: 38 °C
Boiling point: 241 °C
logP: 1.57Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H314 Causes severe skin burns and eye damage95.7% of notifiers
H318 Causes serious eye damage83% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Identifiers

CAS number

636-82-8

SMILES

O=C(O)C1=CCCCC1

InChIKey

NMEZJSDUZQOPFE-UHFFFAOYSA-N

InChI

InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)

Weigh it out

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

Names and synonyms

1 names

1-Cyclohexenylcarboxylic acid

Work with 1-Cyclohexene-1-carboxylic acid

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-Cyclopentene-1-carboxylic acid1560-11-887 % similar 1-Acetylcyclohexene932-66-152 % similar Methyl 1-cyclohexene-1-carboxylate18448-47-047 % similar Arecaidine499-04-744 % similar 1-Cyclohexene-1-acetic acid18294-87-644 % similar Methyl cyclopent-1-ene-1-carboxylate25662-28-639 % similar Perillic acid7694-45-338 % similar 2-Pentyl-2-cyclopenten-1-one25564-22-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Methyl-1,3-cyclohexanedione1193-55-1 Cycloheptane-1,3-dione1194-18-9 3,4-Dimethyl 1,2-cyclopentandione13494-06-9 3,5-Dimethyl-1,2-cyclopentanedione13494-07-0 tert-Butyl propiolate13831-03-3 Methyl 2,4-hexadienoate1515-80-6 Methyl 3-methylenecyclobutanecarboxylate15963-40-3 2-Acetylcyclopentanone1670-46-8

Elsewhere

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