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927-49-1 molecular structure
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undecan-6-one

ChemBase ID: 91445
Molecular Formular: C11H22O
Molecular Mass: 170.29178
Monoisotopic Mass: 170.16706532
SMILES and InChIs

SMILES:
O=C(CCCCC)CCCCC
Canonical SMILES:
CCCCCC(=O)CCCCC
InChI:
InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3
InChIKey:
ZPQAKYPOZRXKFA-UHFFFAOYSA-N

Cite this record

CBID:91445 http://www.chembase.cn/molecule-91445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
undecan-6-one
IUPAC Traditional name
6-undecanone
Synonyms
Undecan-6-one
DI-n-AMYL KETONE
Diamyl ketone
Dipentyl ketone
6-Undecanone
二戊基酮
二正戊基酮
6-十一酮
CAS Number
927-49-1
EC Number
213-150-9
MDL Number
MFCD00009516
PubChem SID
162078144
24848306
24901973
PubChem CID
13561
FEMA ID
4022
Flavis Number
7.249

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1747637  LogD (pH = 7.4) 4.1747637 
Log P 4.1747637  Molar Refractivity 53.0546 cm3
Polarizability 21.078753 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)
Melting Point
14.6 °C(lit.) expand Show data source
Boiling Point
228 °C(lit.) expand Show data source
Flash Point
190.4 °F expand Show data source
88 °C expand Show data source
Density
0.831 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4270(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
YQ2828000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)4CO(CH2)4CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209760 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 136999 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W402206 external link
Packaging
1 sample in glass bottle
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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