3-Cyclohexene-1-carboxylic acid
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Basic information
- CAS
4771-80-6- Standard SMILES
O=C(O)C1CC=CCC1- InChIKey
VUSWCWPCANWBFG-UHFFFAOYSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
- Monoisotopic mass
- 126.06807956
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 propertiesFilling in
- XLogP
- 1.3
- 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
- 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
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
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
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
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
147 records
Compound notes
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