chempirical

3-Cyclohexene-1-carboxylic acid

C7H10O2CAS 4771-80-6126.16 g/mol

Open in Covalent MOL file
OHO
AlkeneCarboxylic acid

Properties

Molecular formula
C7H10O2
Molar mass
126.16 g/mol
Exact mass
126.0681 Da
Density
1.081 g/mL (at 15 °C)
Melting point
17 °C
Boiling point
234.5 °C
logP
1.43Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4771-80-6
SMILES
O=C(O)C1CC=CCC1
InChIKey
VUSWCWPCANWBFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)

Weigh it out

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

Names and synonyms

9 names
  • δ3-Cyclohexenecarboxylic acid
  • δ3-Cyclohexenylcarboxylic acid
  • 3-Cyclohexenecarboxylic acid
  • 1-Cyclohexene-4-carboxylic acid
  • 3-Cyclohexenylcarboxylic acid
  • (±)-3-Cyclohexene-1-carboxylic acid
  • NSC 44712
  • NSC 44883
  • 3-Cyclohexenyl-1-formic acid

Work with 3-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1R)-3-Cyclohexene-1-carboxylic acid5709-98-8Defined stereoisomer (S)-(-)-3-Cyclohexene-1-carboxylic Acid5708-19-0Defined stereoisomer

Similar compounds

3-Cyclopentene-1-carboxylic acid7686-77-371 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-752 % similar Cyclopropanecarboxylic acid1759-53-152 % similar 1,4-Cyclohexanedicarboxylic acid619-81-852 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-952 % similar Rel-(1R,2S)-4-Cyclohexene-1,2-dicarboxylic acid2305-26-252 % similar Methyl 4-cyclohexenecarboxylate6493-77-248 % similar Isonipecotic acid498-94-248 % 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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