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23726-91-2 molecular structure
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1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

ChemBase ID: 119565
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
C1(=C(CCCC1(C)C)C)C(=O)/C=C/C
Canonical SMILES:
C/C=C/C(=O)C1=C(C)CCCC1(C)C
InChI:
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKey:
BGTBFNDXYDYBEY-FNORWQNLSA-N

Cite this record

CBID:119565 http://www.chembase.cn/molecule-119565.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
(2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
IUPAC Traditional name
damascone
Synonyms
β-Damascone
Rose ketones
Damascone
(E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
CAS Number
23726-91-2
EC Number
245-842-1
MDL Number
MFCD00661756
Beilstein Number
2046078
PubChem SID
162102839
24858314
PubChem CID
5374527
Wikipedia Title
Damascone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.043525  LogD (pH = 7.4) 4.043525 
Log P 4.043525  Molar Refractivity 61.8998 cm3
Polarizability 23.56227 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)
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
0.934 g/mL expand Show data source
0.934 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.498 expand Show data source
RTECS
EN0340000 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
43 expand Show data source
R43 expand Show data source
Safety Statements
36/37 expand Show data source
S36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C13H20O expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 30395 external link
Packaging
1, 25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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