Home > Compound List > Compound details
61475-31-8 molecular structure
click picture or here to close

(2S)-2-cyclohexyl-2-hydroxyacetic acid

ChemBase ID: 150669
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
C1CCC(CC1)[C@@H](C(=O)O)O
Canonical SMILES:
O[C@H](C(=O)O)C1CCCCC1
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

Cite this record

CBID:150669 http://www.chembase.cn/molecule-150669.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-cyclohexyl-2-hydroxyacetic acid
IUPAC Traditional name
(S)-cyclohexyl(hydroxy)acetic acid
Synonyms
(S)-α-Hydroxycyclohexaneacetic acid
(S)-(+)-Cyclohexylhydroxyacetic acid
(S)-(+)-Hexahydromandelic acid
(S)-α-羟基环己烷乙酸
(S)-(+)-环己基羟基乙酸
(S)-(+)-六氢扁桃酸
CAS Number
61475-31-8
MDL Number
MFCD00057821
Beilstein Number
4663647
PubChem SID
24874483
162244830
24858169
PubChem CID
819912

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 819912 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1968994  H Acceptors
H Donor LogD (pH = 5.5) -0.035974357 
LogD (pH = 7.4) -1.749918  Log P 1.2856458 
Molar Refractivity 39.8362 cm3 Polarizability 15.915163 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-130 °C expand Show data source
127-130 °C(lit.) expand Show data source
Optical Rotation
[α]18/D +23°, c = 1 in acetic acid expand Show data source
[α]20/D +23±1°, c = 1% in acetic acid expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, HPLC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H11CH(OH)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 301159 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle