1-Cyclohexene-1-carboxylic acid
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Basic information
- CAS
636-82-8- Standard SMILES
O=C(O)C1=CCCCC1- InChIKey
NMEZJSDUZQOPFE-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
Overview
Cyclohex-1-enecarboxylic acid is an alpha,beta-unsaturated monocarboxylic acid.
Names & identifiers
- Preferred name
- 1-Cyclohexene-1-carboxylic acid
- IUPAC
- cyclohexene-1-carboxylic acid
- English name
- 1-Cyclohexene-1-carboxylic acid
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
1-Cyclohexene-1-carboxylic acid636-82-81-Cyclohexenecarboxylic acidcyclohexene-1-carboxylic acidDTXSID20212981RefChem:431638DTXCID50135472Cyclohex-1-enecarboxylic acidcyclohex-1-ene-1-carboxylic acidMFCD00001545Cyclohexenecarboxylic acid1-Cyclohexenylcarboxylic acid
Show more names
CyclohexeneacidRARECHEM AL BO 2318TIMTEC-BB SBB0065891-cyclohexenecarboxylateCyclohexene-1-carboxylica1-cyclohexenecarboxyucacid
1_Cyclohexene_1_carboxylicAcidCHEBI:29565AKOS0062212401-Cyclohexene-1-carboxylic acid, 97%EN300-955692,3,4,5=Tetrahydrobenzoic acid3,4,5,6-Tetrahydrobenzoic AcidFT-0607669
Database identifiers
- CAS
636-82-8- PubChem CID
- 69470
- DTXSID
DTXSID20212981- ChEMBL
CHEMBL324173- ChEBI
CHEBI:29565- EC Number
- 628-298-3
- Nikkaji
- J2.212.697K、J36.755I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 35 · 35-39 °C(lit.)
- Boiling point
- 133 · 133-135 °C14 mm Hg(lit.)
- Density
- 1.101 g/mL · 1.101 g/mL at 25 °C(lit.)
- refractive index
- 1.5 · 1.5
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform, Methanol (Slightly)
- form
- Crystalline Mass or Liquid
- pka
- 5 · 5.00±0.20(Predicted)
- color
- White to light yellow
- Water Solubility
- Soluble in water (0.7 g/L at 20°C).
- BRN
- 1905520 · 1905520
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (95.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (95.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 3
- hs_code
- 29162090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Precautionary statements
Chemistry & industry
Applications
Uses1-Cyclohexene-1-carboxylic acid is an intermediate in benzoic acid anaerobic decomposition by methanogenic consortium.
General Description1-Cyclohexene-1-carboxylic acid was identified as intermediate during the anaerobic decomposition of benzoic acid by a methanogenic consortium.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Cyclohex-1-enecarboxylic acid is an alpha,beta-unsaturated monocarboxylic acid.
Related reactions
16 records
Compound notes
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