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111-81-9 molecular structure
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methyl undec-10-enoate

ChemBase ID: 63778
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
C=CCCCCCCCCC(=O)OC
Canonical SMILES:
C=CCCCCCCCCC(=O)OC
InChI:
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
InChIKey:
KISVAASFGZJBCY-UHFFFAOYSA-N

Cite this record

CBID:63778 http://www.chembase.cn/molecule-63778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl undec-10-enoate
IUPAC Traditional name
methyl undec-10-enoate
Synonyms
Methyl undec-10-enoate
10-Undecenoic acid methyl ester
Undecylenic acid methyl ester
Methyl 10-undecenoate
Methyl undecylenate
UNDECYLENIC ACID METHYL ESTER
10-十一烯酸甲基酯
十一碳烯酸甲酯
10-十一烯酸甲酯
CAS Number
111-81-9
EC Number
203-910-8
MDL Number
MFCD00016689
PubChem SID
24901994
24847199
24900668
162029517
PubChem CID
8138
FEMA ID
4253

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8756456  LogD (pH = 7.4) 3.8756456 
Log P 3.8756456  Molar Refractivity 58.8918 cm3
Polarizability 23.35703 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
H2O: insoluble expand Show data source
oil: soluble expand Show data source
propylene glycol: soluble expand Show data source
Melting Point
-27.5°C expand Show data source
Boiling Point
245 °C(lit.) expand Show data source
248°C expand Show data source
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
Density
0.882 g/mL at 25 °C(lit.) expand Show data source
0.89 g/ml expand Show data source
Refractive Index
n20/D 1.437(lit.) expand Show data source
Organoleptic
banana; honey; oily; citrus; rose; wine-like; soapy; earthy expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Allergens
no known allergens expand Show data source
Purity
~99% (TLC) expand Show data source
>95% expand Show data source
96% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH2=CH(CH2)8CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158241 external link
Purity: 99%
1 ml = approx. 0.89 g
Sigma Aldrich - W425301 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum
Sigma Aldrich - 115126 external link
Packaging
25, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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