Basic information
- CAS
36413-60-2- Standard SMILES
O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1- InChIKey
AAWZDTNXLSGCEK-LNVDRNJUSA-N- Molecular formula
- C7H12O6
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.0633881
Overview
(-)-quinic acid is the ()-enantiomer of quinic acid. It is a conjugate acid of a (-)-quinate. It is an enantiomer of a (+)-quinic acid.
Names & identifiers
- Preferred name
- Quinate
- IUPAC
- trans-(3R,5R)-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
quinate(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acidRefChem:871925CHEBI:264907729-33-1quinic acidD-(-)-Quinic acid77-95-2(-)-quinic acidChinic acidKinic acidChinasaure
Show more names
Hexahydro-1,3,4,5-tetrahydroxybenzoic acidCyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1α,3R,4α,5R)-rel-Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, (1.alpha.,3R,4.alpha.,5R)-rel-
L-Quinic acidD-QUINIC ACIDD(-)-Quinic acidL-Quinate(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acidMFCD00003864(3r,5r)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Database identifiers
- CAS
36413-60-2、77-95-2- PubChem CID
- 6508
- DTXSID
DTXSID70998288- ChEMBL
CHEMBL465398- ChEBI
CHEBI:17521
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
Experimental & physicochemical properties
CosmeticsBuffering
Collision Cross Section
146.35 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
132.25 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
134.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
145 Ų [M+H]+
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
- LogP
- -2.023 · -2.023 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Cyclohexanecarboxylic acid, 1,3,4,5-tetrahydroxy-, [1R-(1.alpha.,3.alpha.,4.alpha.,5.beta.)]-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Chemistry & industry
Uses & manufacturing
Use ClassificationCosmetics -> Buffering
Suppliers1 total
合肥分子方舟生物科技有限公司18815611055 · [email protected]
Additional notes
DefinitionChEBI: (+)-quinic acid is the (+)-enantiomer of quinic acid. It is an enantiomer of a (-)-quinic acid.
Related reactions
1 records
Compound notes
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