Basic information
- CAS
5708-19-0- Standard SMILES
O=C(O)[C@@H]1CC=CCC1- InChIKey
VUSWCWPCANWBFG-ZCFIWIBFSA-N- Molecular formula
- C7H10O2
- Average molar mass
- 126.15 g/mol
Names & identifiers
- Preferred name
- (S)-(-)-3-Cyclohexene-1-carboxylic Acid
- IUPAC
- (1S)-cyclohex-3-ene-1-carboxylic acid
- English name
- (S)-(-)-3-Cyclohexenecarboxylic acid
- Molecular formula
- C7H10O2
- Molecular weight
- 126.15
Names & synonyms
5708-19-0(S)-(-)-3-CYCLOHEXENE-1-CARBOXYLIC ACIDRefChem:407693634-675-3(S)-(-)-3-CYCLOHEXENECARBOXYLIC ACID(1S)-cyclohex-3-ene-1-carboxylic acid(S)-Cyclohex-3-enecarboxylic acidMFCD08275437(S)-3-Cyclohexene-1-carboxylic acid(S)-(-)-Cyclohex-3-enecarboxylic acid(S)-(+)-3-Cyclohexenecarboxylic acid(S)-3-Cyclohexenecarboxylic acid
Show more names
(S)-cyclohex-3-ene-1-carboxylic acid(S)-(-)-3-CYCLOHEXENEC(S)-(-)-3-CYCLOHEXENECARBOXYLICA(1S)-3-cyclohexenecarboxylic acid(S)-(-)-3-cyclohexencarboxylic acid(S)-(-)-3-Cyclohexenecaboxylic acid(1S)-cyclohex-3-ene-1-carboxylicaci
3-Cyclohexene-1-carboxylic acid, (1S)-(S)-Cyclohex-3-enecarboxylicacidSCHEMBL468425VUSWCWPCANWBFG-ZCFIWIBFSA-NAKOS006287439(1S)-3-cyclohexene-1-carboxylic acidCS-W018428AC-33550
Database identifiers
- CAS
5708-19-0- PubChem CID
- 7128364
- EC Number
- 634-675-3
- Nikkaji
- J761.975H
Properties
Computed structural properties
- 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
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Melting point
- 19 °C · 19°C(lit.)
- Boiling point
- 118 °C/6mmHg · 118°C/6mmHg(lit.)
- Density
- 1.126 · 1.126±0.06 g/cm3(Predicted)
- refractive index
- 1.478 to · 1.4780 to 1.4820
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- clear liquid
- pka
- 4.67 · 4.67±0.20(Predicted)
- color
- Colorless to Almost colorless
- InChI
- InChI=1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,8,9)/t6-/m1/s1
- InChIKey
- VUSWCWPCANWBFG-ZCFIWIBFSA-N
- SMILES
- [C@H]1(C(O)=O)CCC=CC1
- Symbol(GHS)
- 5 · GHS05
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 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- ridadr
- UN 3265 8 / PGIII
- hs_code
- 2916200090
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
Uses(S)-(-)-3-CYCLOHEXENECARBOXYLIC ACID can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in laboratory research and development processes and chemical production processes.
Uses(S)-3-Cyclohexene-1-carboxylic Acid has been used as a reactant for the preparation of N-[(1R,2S,5S)-2-{[(5-chloroindol-2-yl)carbonyl]amino}-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide hydrochloride, a potent and orally active direct inhibitor of factor Xa.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司
Related reactions
1 records
Compound notes
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