Home > Compound List > Compound details
610-09-3 molecular structure
click picture or here to close

(1R,2S)-cyclohexane-1,2-dicarboxylic acid

ChemBase ID: 165183
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
C1CCC[C@H]([C@H]1C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChI:
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
InChIKey:
QSAWQNUELGIYBC-OLQVQODUSA-N

Cite this record

CBID:165183 http://www.chembase.cn/molecule-165183.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S)-cyclohexane-1,2-dicarboxylic acid
IUPAC Traditional name
(1R,2S)-cyclohexane-1,2-dicarboxylic acid
Synonyms
(1R-trans)-1,2-Cyclohexanedicarboxylic Acid
(1R,2R)-Cyclohexane-1,2-dicarboxylic Acid
(R,R)-1,2-Cyclohexanedicarboxylic Acid
cis-Hexahydrophthalic acid
cis-1,2-Cyclohexanedicarboxylic acid
cis-Cyclohexane-1,2-dicarboxylic acid
顺-1,2-环己烷二甲酸
CAS Number
610-09-3
46022-05-3
EC Number
000-000-0
MDL Number
MFCD00064949
Beilstein Number
2049754
PubChem SID
162259316
PubChem CID
245564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 245564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8924077  H Acceptors
H Donor LogD (pH = 5.5) -0.6280815 
LogD (pH = 7.4) -3.563488  Log P 1.112901 
Molar Refractivity 40.0858 cm3 Polarizability 15.894539 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
189-192°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

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