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109-49-9 molecular structure
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hex-5-en-2-one

ChemBase ID: 151308
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
CC(=O)CCC=C
Canonical SMILES:
C=CCCC(=O)C
InChI:
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
InChIKey:
RNDVGJZUHCKENF-UHFFFAOYSA-N

Cite this record

CBID:151308 http://www.chembase.cn/molecule-151308.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hex-5-en-2-one
IUPAC Traditional name
1-hexen-5-one
Synonyms
Allylacetone
5-Hexen-2-one
烯丙基丙酮
5-己烯-2-酮
CAS Number
109-49-9
EC Number
203-675-1
MDL Number
MFCD00008793
Beilstein Number
1699137
PubChem SID
162245464
24895450
PubChem CID
7989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.599  H Acceptors
H Donor LogD (pH = 5.5) 1.391965 
LogD (pH = 7.4) 1.391965  Log P 1.391965 
Molar Refractivity 30.0678 cm3 Polarizability 11.614851 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
127-128°C expand Show data source
128-129 °C(lit.) expand Show data source
Flash Point
23°C(73°F) expand Show data source
24 °C expand Show data source
75.2 °F expand Show data source
Density
0.847 expand Show data source
0.847 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4200 expand Show data source
n20/D 1.419(lit.) expand Show data source
UN Number
1224 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1224 3/PG 3 expand Show data source
Purity
98+% expand Show data source
99% expand Show data source
Linear Formula
CH3COCH2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H13001 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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