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13429-83-9 molecular structure
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4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid

ChemBase ID: 198350
Molecular Formular: C10H14O4
Molecular Mass: 198.21576
Monoisotopic Mass: 198.08920893
SMILES and InChIs

SMILES:
C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)O
Canonical SMILES:
OC(=O)C12CCC(C2(C)C)(C(=O)O1)C
InChI:
InChI=1S/C10H14O4/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3,(H,11,12)
InChIKey:
KPWKPGFLZGMMFX-UHFFFAOYSA-N

Cite this record

CBID:198350 http://www.chembase.cn/molecule-198350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
IUPAC Traditional name
4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
Synonyms
(1S)-(-)-Camphanic acid
(1S)-(-)-莰烷酸
CAS Number
13429-83-9
EC Number
236-552-6
MDL Number
MFCD00044948
Beilstein Number
84570
PubChem SID
164254260
PubChem CID
114518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 114518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7547987  H Acceptors
H Donor LogD (pH = 5.5) -0.017402854 
LogD (pH = 7.4) -1.5541  Log P 1.7284589 
Molar Refractivity 46.9173 cm3 Polarizability 19.06304 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-202°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
99% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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