Home > Compound List > Compound details
2305-32-0 molecular structure
click picture or here to close

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

ChemBase ID: 146756
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@H](C1)C(=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-/m0/s1
InChIKey:
QSAWQNUELGIYBC-WDSKDSINSA-N

Cite this record

CBID:146756 http://www.chembase.cn/molecule-146756.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-cyclohexane-1,2-dicarboxylic acid
IUPAC Traditional name
(1S,2S)-cyclohexane-1,2-dicarboxylic acid
Synonyms
trans-Cyclohexane-1,2-dicarboxylic acid
trans-Hexahydrophthalic acid
trans-1,2-Cyclohexanedicarboxylic acid
(1S,2S)-Cyclohexane-1,2-dicarboxylic acid
反-六氢邻苯二甲酸
反-环己二甲酸
反-1,2-环己烷二甲酸
(1S,2S)-环己烷-1,2-二羧酸
CAS Number
2305-32-0
21963-41-7
EC Number
218-975-8
MDL Number
MFCD00001464
MFCD00151258
Beilstein Number
3200609
PubChem SID
24848558
162240948
PubChem CID
75315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 
Acid pKa 3.8924077  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
228-230 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98+% expand Show data source
Linear Formula
C6H10(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 147516 external link
Other Notes
Remainder cis
Packaging
25 g in poly bottle
5 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