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62563-80-8 molecular structure
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4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate

ChemBase ID: 137653
Molecular Formular: C17H26O2
Molecular Mass: 262.38714
Monoisotopic Mass: 262.19328007
SMILES and InChIs

SMILES:
CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C
Canonical SMILES:
CC(=O)OC1CC(C)C2C(C(=C1)C)CC(=C(C)C)C2
InChI:
InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3
InChIKey:
UAVFEMBKDRODDE-UHFFFAOYSA-N

Cite this record

CBID:137653 http://www.chembase.cn/molecule-137653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,8-dimethyl-2-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-yl acetate
IUPAC Traditional name
4,8-dimethyl-2-(propan-2-ylidene)-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl acetate
Synonyms
Vetiver acetate, Java
爪哇乙酰化岩兰油
CAS Number
62563-80-8
EC Number
263-597-9
MDL Number
MFCD00046328
PubChem SID
162231915
24902099
PubChem CID
8347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W524301 external link Add to cart Please log in.
Data Source Data ID
PubChem 8347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6150043  LogD (pH = 7.4) 3.6150043 
Log P 3.6150043  Molar Refractivity 78.9988 cm3
Polarizability 30.87284 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
286 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Density
0.976 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.524(lit.) expand Show data source
Organoleptic
sweet expand Show data source
RTECS
YY3177050 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Biological Source
from synthetic expand Show data source
Origin
USA origin expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W524301 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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