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98-89-5 molecular structure
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cyclohexanecarboxylic acid

ChemBase ID: 70580
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
C1(CCCCC1)C(=O)O
Canonical SMILES:
OC(=O)C1CCCCC1
InChI:
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
InChIKey:
NZNMSOFKMUBTKW-UHFFFAOYSA-N

Cite this record

CBID:70580 http://www.chembase.cn/molecule-70580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexanecarboxylic acid
IUPAC Traditional name
cyclohexanecarboxylic acid
Synonyms
Cyclohexanecarboxylic acid
Hexahydrobenzoic acid
Cyclohexanecarboxylic acid
六氢苯甲酸
环己烷羧酸
环己烷甲酸
CAS Number
98-89-5
EC Number
202-711-3
MDL Number
MFCD00001461
Beilstein Number
970529
Merck Index
142724
PubChem SID
162036295
24857198
24901765
24846554
PubChem CID
7413
Chemspider ID
7135
FEMA ID
3531
Wikipedia Title
Cyclohexanecarboxylic_acid
Council of Europe Number
11911
Flavis Number
8.06

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.819196  H Acceptors
H Donor LogD (pH = 5.5) 1.1277055 
LogD (pH = 7.4) -0.6454674  Log P 1.8901565 
Molar Refractivity 33.8459 cm3 Polarizability 13.422073 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
29-31 °C(lit.) expand Show data source
29-32°C expand Show data source
30-32°C expand Show data source
Boiling Point
231-233°C expand Show data source
232-233 °C(lit.) expand Show data source
232-234°C expand Show data source
Flash Point
>110°C expand Show data source
110 °C expand Show data source
118°C(244°F) expand Show data source
230 °F expand Show data source
Density
1.033 expand Show data source
1.033 g/mL at 25 °C(lit.) expand Show data source
1.048 expand Show data source
Refractive Index
1.4610 expand Show data source
n20/D 1.461(lit.) expand Show data source
Organoleptic
fatty; fruity expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
GU8370000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
37/38-41 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
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P280-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
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H11CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208700 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 101834 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - W353108 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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