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31499-72-6 molecular structure
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4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one

ChemBase ID: 107207
Molecular Formular: C13H22O
Molecular Mass: 194.31318
Monoisotopic Mass: 194.16706532
SMILES and InChIs

SMILES:
CC(=O)CCC1C(=CCCC1(C)C)C
Canonical SMILES:
CC(=O)CCC1C(=CCCC1(C)C)C
InChI:
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3
InChIKey:
JHJCHCSUEGPIGE-UHFFFAOYSA-N

Cite this record

CBID:107207 http://www.chembase.cn/molecule-107207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
IUPAC Traditional name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-one
Synonyms
DIHYDRO αDIONONE
4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-butanone
7,8-Dihydro-α-ionone
4-(2,6,6-三甲基-2-环己烯-1-基)-2-丁酮
7,8-二氢紫罗兰酮
CAS Number
31499-72-6
EC Number
250-657-4
MDL Number
MFCD00036599
Beilstein Number
2088879
PubChem SID
24844975
162093427
PubChem CID
35821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 35821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.551151  H Acceptors
H Donor LogD (pH = 5.5) 3.321458 
LogD (pH = 7.4) 3.321458  Log P 3.321458 
Molar Refractivity 60.9954 cm3 Polarizability 23.797077 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)
Boiling Point
90 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
0.922 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.477 expand Show data source
RTECS
EM0535000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Purity
≥90% (sum of isomers, GC) expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H22O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05202923 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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