Glucoheptanoic acid
Basic information
- CAS
23351-51-1- Standard SMILES
O=C(O)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO- InChIKey
KWMLJOLKUYYJFJ-GASJEMHNSA-N- Molecular formula
- C7H14O8
- Average molar mass
- 226.18 g/mol
- Monoisotopic mass
- 226.0688674
Overview
(2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
Names & identifiers
- Preferred name
- Glucoheptanoic acid
- IUPAC
- (3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
- English name
- Glucoheptonic acid
- Molecular formula
- C7H14O8
- Molecular weight
- 226.18
Names & synonyms
23351-51-1Glucoheptanoic acidDTXSID10891901RefChem:663102DTXCID40227092(2xi)-D-gluco-heptonic acid(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid(2xi)-D-glycero-D-ido-heptonic acid(2xi)-D-glycero-D-gulo-heptonic acid(2.xi.)-D-Gluco-heptonic acidD-gluco-Heptonic acid, (2xi)-EINECS 245-601-0
Show more names
Glucoheptonic acidHEPTAGLUCONIC ACIDGlucomonocarbonic acid(2ζ)-D-gluco-Heptonic acidD-gluco-Heptonic acid, (2ξ)-Glucoheptonic acid (Heptagluconic Acid)D-Glucoheptonic acid - 50% aqueous solution(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxy-heptanoic acid
orb3174619SCHEMBL2727482CHEBI:59201DTXSID60275676KWMLJOLKUYYJFJ-GASJEMHNSA-NQ27126530(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoicacidrel-(3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoic acid
Database identifiers
- CAS
23351-51-1
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 159 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 727.8 · 727.8±60.0 °C(Predicted)
- Density
- 1.8 · 1.800±0.06 g/cm3(Predicted)
- pka
- 3.35 · 3.35±0.35(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONINGBUFFERING
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 F50160Z2 · B1F50160Z2
- EPA Substance Registry System
- D-gluco-Heptonic acid, (2.xi.)- (23351-51-1)
- TSCA
- TSCA listed
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
EPA Safer ChemicalChemical: Glucoheptanoic acid
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
Use Classification
EPA Safer Chemical Functional Use Classes -> Skin Conditioning Agents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
General Manufacturing InformationD-gluco-Heptonic acid, (2.xi.)-: INACTIVE
Additional notes
DefinitionChEBI: (2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.
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