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(S)-(+)-Hexahydromandelic acid - 98%, high purity , CAS No.61475-31-8
Basic Description
Synonyms
SCHEMBL360610 | (S)-hexahydromandelic acid | (2S)-2-cyclohexyl-2-hydroxyacetic acid | RRDPWAPIJGSANI-ZETCQYMHSA-N | (S)-(+)-Hexahydromandelic acid, 98% | (S)-(+)-Hexahydromandelic acid | (S)(+)-Hexahydromandelic Acid | A833250 | (2s)-cyclohexyl(hydroxy)ac
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Subclass
Alpha hydroxy acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Alpha hydroxy acids and derivatives
Alternative Parents
Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(2S)-2-cyclohexyl-2-hydroxyacetic acid
INCHI
InChI=1S/C8H14O3/c9-7(8(10)11)6-4-2-1-3-5-6/h6-7,9H,1-5H2,(H,10,11)/t7-/m0/s1
InChIKey
RRDPWAPIJGSANI-ZETCQYMHSA-N
Smiles
C1CCC(CC1)C(C(=O)O)O
Isomeric SMILES
C1CCC(CC1)[C@@H](C(=O)O)O
WGK Germany
3
Molecular Weight
158.19
Reaxy-Rn
3196810
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3196810&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
158.190 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
158.094 Da
Monoisotopic Mass
158.094 Da
Topological Polar Surface Area
57.500 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
138.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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