3-Cyclohexene-1-carboxylic acid (HCID 20903)

Overview

RN given refers to parent cpd; structure

Names & identifiers

Preferred name: 3-Cyclohexene-1-carboxylic acid
IUPAC: cyclohex-3-ene-1-carboxylic acid
English name: 3-Cyclohexenecarboxylic acid
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

4771-80-63-Cyclohexene-1-carboxylic acidDTXSID40871099RefChem:93583DTXCID30818771225-314-7Cyclohex-3-ene-1-carboxylic acid3-CYCLOHEXENECARBOXYLIC ACIDcyclohex-3-enecarboxylic acid1-Cyclohexene-4-carboxylic acid1,2,3,6-Tetrahydrobenzoic acidNSC 44712

Show more names

Cyclohexenecarboxylic acidRARECHEM AL BE 0004TIMTEC-BB SBB0065833-Cyclohexenecarboxy3-cyclohexencarboxylic3-ringhasene-1-forMicacid3-CYCLOHEXEN-1-CARBONSAEURE

NSC 44883delta3-Cyclohexenylcarboxylic acidEINECS 225-314-73-cyclohexenylcarboxylic acidKyselina 1,2,5,6-tetrahydrobenzoovaBRN 1617723AI3-32141Kyselina 1,2,5,6-tetrahydrobenzoova [Czech]

Database identifiers

CAS: 4771-80-6
PubChem CID: 20903
DTXSID: DTXSID40871099
EC Number: 225-314-7
Nikkaji: J23.491E

Properties

Computed structural properties

XLogP: 1.3
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: 138

Experimental & physicochemical properties

LogP1.69

Physicochemical properties

Melting point: 17 °C · 17 °C (lit.)
Boiling point: 130 · 130-133 °C/4 mmHg (lit.)
Density: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.48(lit.)
Flash point: 230 °F · 230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 4.67 · 4.67±0.20(Predicted)
form: Liquid
Specific Gravity: 1.08 · 1.08
color: Clear yellow-brownish to gray-bluish
Water Solubility: insoluble
BRN: 1617723 · 1617723
Stability: Stable. Combustible. Incompatible with bases, strong oxidizing agents.
InChI: 1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)
InChIKey: VUSWCWPCANWBFG-UHFFFAOYSA-N
SMILES: OC(=O)C1CCC=CC1
CAS DataBase Reference: 4771 · 4771-80-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 3 · 3-Cyclohexene-1-carboxylic acid(4771-80-6)
EPA Substance Registry System: 3 · 3-Cyclohexene-1-carboxylic acid (4771-80-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 312 · H312-H314
Precautionary statements: 280 · P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,Xi
Risk Statements: 21 · 21-34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
RTECS: 3675000 · GW3675000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29162090 · 29162090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 DermalSkin · Acute Tox. 4 DermalSkin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H312 (95.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 28-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20658

Hazard Classes and CategoriesAcute Tox. 4 (95.9%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: GW3675000
ridadr: UN 3265 8/PG 2
hs_code: 29162090
risk_code: 21-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H312-H314
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 DermalSkin Corr. 1B
Precautionary statements: P280-P301+P330+P331-P303+P361+P353-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information3-Cyclohexene-1-carboxylic acid: ACTIVE

Applications · 1 item

Uses3-Cyclohexenylcarboxylic Acid has been found to be an oxidizable, nongrowth substrate and induces the metabolism of cyclohexanecarboxylic acid and benzoic acid in a strain of Pseudomonas putida. 3-Cyclohexenylcarboxylic Acid has been used as food for cultures of Streptomyces sp. KCTC 11604BP fkbO deletion mutant to make 32-dehydroxy-FK506, a FK506 analogue containing a non-natural starter unit.