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115-71-9 molecular structure
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5-{2,3-dimethyltricyclo[2.2.1.02,6]heptan-3-yl}-2-methylpent-2-en-1-ol

ChemBase ID: 130266
Molecular Formular: C15H24O
Molecular Mass: 220.35046
Monoisotopic Mass: 220.18271539
SMILES and InChIs

SMILES:
C/C(=C\CCC1(C)C2CC3C(C2)C13C)/CO
Canonical SMILES:
OC/C(=C/CCC1(C)C2CC3C1(C)C3C2)/C
InChI:
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3
InChIKey:
PDEQKAVEYSOLJX-UHFFFAOYSA-N

Cite this record

CBID:130266 http://www.chembase.cn/molecule-130266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{2,3-dimethyltricyclo[2.2.1.02,6]heptan-3-yl}-2-methylpent-2-en-1-ol
IUPAC Traditional name
5-{2,3-dimethyltricyclo[2.2.1.02,6]heptan-3-yl}-2-methylpent-2-en-1-ol
Synonyms
Α-Santalol
CAS Number
115-71-9
EC Number
204-102-8
PubChem SID
162224546
PubChem CID
5368797
Wikipedia Title
Α-Santalol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.644024  H Acceptors
H Donor LogD (pH = 5.5) 2.8203871 
LogD (pH = 7.4) 2.8203871  Log P 2.8203871 
Molar Refractivity 67.4691 cm3 Polarizability 26.563911 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
practically insoluble in water expand Show data source
soluble in diethyl ether expand Show data source
soluble in ethanol expand Show data source
Apperance
Liquid expand Show data source
Boiling Point
166°C expand Show data source
Density
0.9770 g/cm3 expand Show data source
Refractive Index
1.5017 expand Show data source
Optical Rotation
+10.3° expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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