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25465-65-0 molecular structure
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(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol

ChemBase ID: 140050
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1O
Canonical SMILES:
O[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChI:
InChI=1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKey:
REPVLJRCJUVQFA-BZNPZCIMSA-N

Cite this record

CBID:140050 http://www.chembase.cn/molecule-140050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
IUPAC Traditional name
(1R,2R,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
Synonyms
(-)-Isopinocampheol
(1R,2R,3R,5S)-3-Pinanol
(1R,2R,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol
3-Pinanol
(1R,2R,3R,5S)-(-)-Isopinocampheol
(-)-Isopinocampheol
(-)-异松蒎醇
(1R,2R,3R,5S)-3-蒎烷醇
(1R,2R,3R,5S)-2,6,6-三甲基二环[3.1.1]庚烷-3-醇
3-蒎烷醇
(1R,2R,3R,5S)-(-)-异松蒎醇
(-)-异松蒎醇
CAS Number
25465-65-0
EC Number
247-011-9
MDL Number
MFCD00064146
Beilstein Number
2038100
PubChem SID
24852964
162234295
PubChem CID
10524983

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10524983 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.72712  H Acceptors
H Donor LogD (pH = 5.5) 1.8984761 
LogD (pH = 7.4) 1.8984761  Log P 1.8984761 
Molar Refractivity 45.4648 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
51-53 °C(lit.) expand Show data source
52-55 °C expand Show data source
Boiling Point
219 °C(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Optical Rotation
[α]20/D -36±4°, c = 20% in ethanol expand Show data source
[α]22/D -34°, c = 20 in ethanol expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: 95% (GLC) expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 221902 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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