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1117-52-8 molecular structure
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6,10,14-trimethylpentadeca-5,9,13-trien-2-one

ChemBase ID: 110486
Molecular Formular: C18H30O
Molecular Mass: 262.4302
Monoisotopic Mass: 262.22966558
SMILES and InChIs

SMILES:
CC(=O)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Canonical SMILES:
C/C(=C\CC/C(=C/CCC(=O)C)/C)/CCC=C(C)C
InChI:
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3
InChIKey:
LTUMRKDLVGQMJU-UHFFFAOYSA-N

Cite this record

CBID:110486 http://www.chembase.cn/molecule-110486.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,10,14-trimethylpentadeca-5,9,13-trien-2-one
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
IUPAC Traditional name
6,10,14-trimethylpentadeca-5,9,13-trien-2-one
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Synonyms
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
Farnesylacetone
Farnesylacetone, mixture of isomers
FARNESYL ACETONE
(5E,9E)-6,10,14-Trimethylpentadeca-5,9,13-trien-2-one
6,10,14-三甲基十五碳-5,9,13-三烯-2-酮
金合欢基丙酮
金合欢基丙酮,异构体混合物
CAS Number
1117-52-8
762-29-8
EC Number
212-097-9
MDL Number
MFCD00036517
Beilstein Number
1781239
PubChem SID
24869920
162095812
PubChem CID
1711945

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.598763  H Acceptors
H Donor LogD (pH = 5.5) 5.3413897 
LogD (pH = 7.4) 5.3413897  Log P 5.3413897 
Molar Refractivity 87.6285 cm3 Polarizability 33.30515 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
0.88 g/mL at 20 °C(lit.) expand Show data source
0.880 expand Show data source
Refractive Index
1.4810 expand Show data source
n20/D 1.481 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥90% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C18H30O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215219 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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