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1138454-84-8 molecular structure
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1,2,7,7-tetramethylbicyclo[2.2.1]heptane-2,6-diol

ChemBase ID: 170859
Molecular Formular: C11H20O2
Molecular Mass: 184.2753
Monoisotopic Mass: 184.14632988
SMILES and InChIs

SMILES:
C1(C2(C(CC(C1)C2(C)C)(O)C)C)O
Canonical SMILES:
OC1CC2C(C1(C)C(C2)(C)O)(C)C
InChI:
InChI=1S/C11H20O2/c1-9(2)7-5-8(12)11(9,4)10(3,13)6-7/h7-8,12-13H,5-6H2,1-4H3
InChIKey:
AGWPDIJKVDZOLV-UHFFFAOYSA-N

Cite this record

CBID:170859 http://www.chembase.cn/molecule-170859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,7,7-tetramethylbicyclo[2.2.1]heptane-2,6-diol
IUPAC Traditional name
1,2,7,7-tetramethylbicyclo[2.2.1]heptane-2,6-diol
Synonyms
(1R,2S,4S,6R)-rel-1,2,7,7-Tetramethylbicyclo[2.2.1]heptane-2,6-diol
6-Hydroxy-2-MIB
6-Hydroxy-2-methyl Isoborneol
CAS Number
1138454-84-8
PubChem SID
164226769
PubChem CID
71749163

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H947945 external link Add to cart
PubChem 71749163 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 71749163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.229726  H Acceptors
H Donor LogD (pH = 5.5) 1.0392234 
LogD (pH = 7.4) 1.0392234  Log P 1.0392234 
Molar Refractivity 51.468 cm3 Polarizability 20.77036 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H947945 external link
A metabolite of 2-Methylisoborneol (2-MIB). Many camphor-degrading bacteria which can transform 2-Methylisoborneol (2-MIB) have been identified. Pseudomonas putida G1, which metabolizes camphor through 5-hydroxycamphor, converts MIB primarily to 6-hydroxy

REFERENCES

REFERENCES

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  • • Altschul, S., et al.: J. Mol. Biol., 215, 403 (1990)
  • • Raag, R., et al.: Biochemistry, 30, 2674 (1990)
  • • Eaton, R., et al.: J. Bacteriol., 183, 3689 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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