Basic information
- CAS
36413-60-2- Standard SMILES
O=C(O)C1(O)CC(O)C(O)C(O)C1- InChIKey
AAWZDTNXLSGCEK-UHFFFAOYSA-N- Molecular formula
- C7H12O6
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.0633881
Overview
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid is a quinic acid.
Names & identifiers
- Preferred name
- 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid
- IUPAC
- 1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
- English name
- 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
- Molecular formula
- C7H12O6
- Molecular weight
- 192.17
Names & synonyms
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid562-73-2EINECS 209-233-4Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-NSC 243743RefChem:412361209-233-4253-023-51,3,4,5-tetrahydroxycyclohexane-1-carboxylic acidD-(-)-Chinic AcidD-(-)-Kinic Acid1,3,4,5-Tetrahydroxycyclohexane-carboxylic acid
Show more names
Hexahydro-1,3,4,5-tetrahydroxybenzoic acidOprea1_849562SCHEMBL614369SCHEMBL12045452DTXSID40861632CHEBI:177632Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-HMS3369F17
Database identifiers
- CAS
36413-60-2、562-73-2、77-95-2- PubChem CID
- 1064
- DTXSID
DTXSID40861632- ChEBI
CHEBI:177632- EC Number
- 201-072-8、209-233-4、253-023-5
- Nikkaji
- J22.857E
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Boiling point
- 438.4 · 438.4±45.0 °C(Predicted)
- Density
- 1.828 · 1.828±0.06 g/cm3(Predicted)
- pka
- 4.27 · 4.27±0.50(Predicted)
- Cosmetics Ingredients Functions
- BUFFERING
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 53.4% (39 of 73) of all reports.
Warning
H319 (46.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 73 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-
REACH registered substance: 1,3,4,5-tetrahydroxycyclohexanecarboxylic acid (EC: 201-072-8)
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesEye Irrit. 2 (46.6%)
Chemistry & industry
Suppliers2 total
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: 1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid is a quinic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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