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13162-46-4 molecular structure
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(2E,4E)-undeca-2,4-dienal

ChemBase ID: 111302
Molecular Formular: C11H18O
Molecular Mass: 166.26002
Monoisotopic Mass: 166.1357652
SMILES and InChIs

SMILES:
CCCCCC/C=C/C=C/C=O
Canonical SMILES:
CCCCCC/C=C/C=C/C=O
InChI:
InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3
InChIKey:
UVIUIIFPIWRILL-UHFFFAOYSA-N

Cite this record

CBID:111302 http://www.chembase.cn/molecule-111302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,4E)-undeca-2,4-dienal
undeca-2,4-dienal
IUPAC Traditional name
(2E,4E)-undeca-2,4-dienal
undeca-2,4-dienal
Synonyms
trans,trans-2,4-Undecadienal
(2E,4E)-Undeca-2,4-dienal
2,4-UNDECADIEN-1-AL
反,反-2,4-十一碳烯醛
反,反-2,4-十一烷二烯醛
CAS Number
13162-46-4
30361-29-6
EC Number
250-148-7
MDL Number
MFCD00014677
Beilstein Number
1706330
PubChem SID
162103071
24901694
PubChem CID
5367531
FEMA ID
3422
Council of Europe Number
10385
Flavis Number
5.196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.511025  LogD (pH = 7.4) 3.511025 
Log P 3.511025  Molar Refractivity 55.3631 cm3
Polarizability 20.609564 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
128-129°C/10mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
107°C(225°F) expand Show data source
Density
0.869 g/mL at 25 °C(lit.) expand Show data source
0.870 expand Show data source
Refractive Index
1.5120 expand Show data source
n20/D 1.514(lit.) expand Show data source
Organoleptic
butter; spicy expand Show data source
Storage Warning
Air Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥90% expand Show data source
90+%, remainder mainly trans,cis isomer expand Show data source
95+% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
0.50% alpha-tocopherol, synthetic as antioxidant expand Show data source
Linear Formula
CH3(CH2)5CH=CHCH=CHCHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05218562 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W342203 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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