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619-82-9 molecular structure
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cyclohexane-1,4-dicarboxylic acid

ChemBase ID: 69798
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
C1(CCC(CC1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C1CCC(CC1)C(=O)O
InChI:
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKey:
PXGZQGDTEZPERC-UHFFFAOYSA-N

Cite this record

CBID:69798 http://www.chembase.cn/molecule-69798.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexane-1,4-dicarboxylic acid
IUPAC Traditional name
cyclohexane-1,4-dicarboxylic acid
Synonyms
1,4-Cyclohexanedicarboxylic acid
trans-1,4-CYCLOHEXANEDICARBOXYLIC ACID
1,4-Cyclohexanedicarboxylic acid,mixture of cis and trans
1,4-CHDA-HP
1,4-Cyclohexanedicarboxylic acid
Hexahydroterephthalic acid
1,4-Cyclohexanedicarboxylic acid, cis + trans
1,4-环己二甲酸(顺反异构体混合物)
1,4-环己烷二羧酸,顺式+反式
1,4-环己二甲酸
CAS Number
619-82-9
1076-97-7
EC Number
214-068-6
210-614-2
MDL Number
MFCD00001465
Beilstein Number
1870377
PubChem SID
24878261
162035523
PubChem CID
14106

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9035728  H Acceptors
H Donor LogD (pH = 5.5) -1.3840083 
LogD (pH = 7.4) -4.8126807  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
>300 °C(lit.) expand Show data source
>300°C expand Show data source
164-167 °C(lit.) expand Show data source
Flash Point
235°C(455°F) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
GU9060000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 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
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H10(CO2H)2 expand Show data source
Empirical Formula (Hill Notation)
C8H12O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05211163 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 538035 external link
Packaging
1 kg in poly bottle
500 g in glass bottle
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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