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124-76-5 molecular structure
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(1R,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

ChemBase ID: 295628
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C[C@@]12CCC(C1(C)C)C[C@H]2O
Canonical SMILES:
O[C@@H]1CC2C([C@@]1(C)CC2)(C)C
InChI:
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m1/s1
InChIKey:
DTGKSKDOIYIVQL-VWHDNNRLSA-N

Cite this record

CBID:295628 http://www.chembase.cn/molecule-295628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
IUPAC Traditional name
(1R,2R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Synonyms
exo-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
( )-Isoborneol
(+/-)异冰片醇
CAS Number
124-76-5
EC Number
204-713-4
MDL Number
MFCD00074821
Beilstein Number
4126091
Merck Index
145128
PubChem SID
180681159
PubChem CID
512289

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 512289 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.604824  H Acceptors
H Donor LogD (pH = 5.5) 1.9894578 
LogD (pH = 7.4) 1.9894578  Log P 1.9894578 
Molar Refractivity 45.3143 cm3 Polarizability 18.31186 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 210°C subl. expand Show data source
Flash Point
74°C(165°F) expand Show data source
RTECS
NP7300000 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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