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4545-68-0 molecular structure
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(1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene

ChemBase ID: 152822
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

SMILES:
CC1=CCC[C@]2([C@]31CCC2C(C3)(C)C)C
Canonical SMILES:
CC1=CCC[C@]2([C@]31CCC2C(C3)(C)C)C
InChI:
InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12?,14-,15-/m1/s1
InChIKey:
ZCJQJJWNFDNQGZ-JENMUQSASA-N

Cite this record

CBID:152822 http://www.chembase.cn/molecule-152822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene
IUPAC Traditional name
(1R,6S)-2,6,8,8-tetramethyltricyclo[5.2.2.01,6]undec-2-ene
Synonyms
(1S,7aS)-1,2,3,6,7,7a-Hexahydro-2,2,4,7a-tetramethyl-1,3a-ethano-3aH-indene
(-)-α-Neoclovene
(1S,7aS)-1,2,3,6,7,7a-六氢-2,2,4,7a-四甲基-1,3a-桥亚乙基-3aH-茚
(-)-α-新丁香三环烯
CAS Number
4545-68-0
MDL Number
MFCD00077832
PubChem SID
162246965
24886360
PubChem CID
71311571

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
72078 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311571 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1141863  LogD (pH = 7.4) 4.1141863 
Log P 4.1141863  Molar Refractivity 65.6209 cm3
Polarizability 25.986029 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
114 °C expand Show data source
237.2 °F expand Show data source
Density
0.951 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.508 expand Show data source
Optical Rotation
[α]20/D -79±2°, neat expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (sum of enantiomers, GC) expand Show data source
Empirical Formula (Hill Notation)
C15H24 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 72078 external link
Other Notes
Rearrangement product of caryophyllene1; Main volatile constituent of ginseng2
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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