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6833-47-2 molecular structure
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(1s,4r)-4-ethylcyclohexane-1-carboxylic acid

ChemBase ID: 295761
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CC[C@H]1CC[C@@H](CC1)C(=O)O
Canonical SMILES:
CC[C@@H]1CC[C@H](CC1)C(=O)O
InChI:
InChI=1S/C9H16O2/c1-2-7-3-5-8(6-4-7)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/t7-,8-
InChIKey:
UNROFSAOTBVBBT-ZKCHVHJHSA-N

Cite this record

CBID:295761 http://www.chembase.cn/molecule-295761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1s,4r)-4-ethylcyclohexane-1-carboxylic acid
IUPAC Traditional name
(1s,4r)-4-ethylcyclohexane-1-carboxylic acid
Synonyms
trans-4-Ethylcyclohexanecarboxylic acid
反-4-乙基环己羧酸
CAS Number
6833-47-2
MDL Number
MFCD01076323
PubChem SID
180681292
PubChem CID
1490288

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 1490288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.955655  H Acceptors
H Donor LogD (pH = 5.5) 1.9687657 
LogD (pH = 7.4) 0.2101491  Log P 2.6217442 
Molar Refractivity 42.9955 cm3 Polarizability 17.092506 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-51°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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