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4674-50-4 molecular structure
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(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

ChemBase ID: 119651
Molecular Formular: C15H22O
Molecular Mass: 218.33458
Monoisotopic Mass: 218.16706532
SMILES and InChIs

SMILES:
[C@@]12(C(=CC(=O)C[C@H]2C)CC[C@H](C1)C(=C)C)C
Canonical SMILES:
O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C
InChI:
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
InChIKey:
WTOYNNBCKUYIKC-JMSVASOKSA-N

Cite this record

CBID:119651 http://www.chembase.cn/molecule-119651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
IUPAC Traditional name
nootkatone
Synonyms
(+)-Nootkatone
(4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
(+)-nootkatone
Nootkatone
Nootkatone
(+)-香柏酮
CAS Number
4674-50-4
EC Number
225-124-4
MDL Number
MFCD04974578
Beilstein Number
4676969
PubChem SID
162103198
24889927
24886481
PubChem CID
1268142
CHEMBL
446299
Chemspider ID
1064812
KEGG ID
C17914
Wikipedia Title
Nootkatone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.911701  H Acceptors
H Donor LogD (pH = 5.5) 3.6998367 
LogD (pH = 7.4) 3.6998367  Log P 3.6998367 
Molar Refractivity 68.0705 cm3 Polarizability 26.51552 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Viscous yellow in its liquid form expand Show data source
Melting Point
35-39 °C expand Show data source
36°C expand Show data source
Boiling Point
170°C expand Show data source
Flash Point
100 °C expand Show data source
100°C (212°F) ~ expand Show data source
212 °F expand Show data source
Density
0.968 g/mL expand Show data source
Refractive Index
n20/D 1.52 expand Show data source
Optical Rotation
[α]20/D +181±3°, c = 1% in ethanol expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Safety Statements
S23 S24 S25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥85% (GC) expand Show data source
≥99.0% (GC) expand Show data source
90.0 expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C15H22O expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 74437 external link
Packaging
2.5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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