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141-10-6 molecular structure
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6,10-dimethylundeca-3,5,9-trien-2-one

ChemBase ID: 109206
Molecular Formular: C13H20O
Molecular Mass: 192.2973
Monoisotopic Mass: 192.15141526
SMILES and InChIs

SMILES:
CC(=O)/C=C/C=C(\C)/CCC=C(C)C
Canonical SMILES:
C/C(=C\C=C\C(=O)C)/CCC=C(C)C
InChI:
InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3
InChIKey:
JXJIQCXXJGRKRJ-UHFFFAOYSA-N

Cite this record

CBID:109206 http://www.chembase.cn/molecule-109206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,10-dimethylundeca-3,5,9-trien-2-one
IUPAC Traditional name
6,10-dimethylundeca-3,5,9-trien-2-one
Synonyms
6,10-DIMETHYL-3,5, 9-UNDECATRIEN-2-ONE
ψ-Ionone
6,10-Dimethyl-3,5,9-undecatrien-2-one
Pseudoionone
ψ-紫罗兰酮
6,10-二甲基-3,5,9-十一三烯-2-酮
假紫罗兰酮
CAS Number
141-10-6
38237-36-4
EC Number
205-457-1
MDL Number
MFCD00015038
Beilstein Number
1722925
PubChem SID
162094791
24887978
PubChem CID
1757003

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.728086  H Acceptors
H Donor LogD (pH = 5.5) 3.679499 
LogD (pH = 7.4) 3.679499  Log P 3.679499 
Molar Refractivity 64.9192 cm3 Polarizability 24.070398 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
114-116 °C/2 mmHg(lit.) expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
Density
0.90 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.53 expand Show data source
RTECS
YQ2833700 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
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% (GC) expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H20O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 82536 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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