1-Cyclohexene-1-carboxylic acid (HCID 69470)

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 properties

XLogP: 1.7
Topological polar surface area: 37.3 Å²
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
InChI: 1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
InChIKey: NMEZJSDUZQOPFE-UHFFFAOYSA-N
SMILES: OC(=O)C1=CCCCC1
CAS DataBase Reference: 636 · 636-82-8(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Cyclohexene-1-carboxylic acid(636-82-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 3
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29162090 · 29162090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

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: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

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.