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627-90-7 molecular structure
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ethyl undecanoate

ChemBase ID: 131759
Molecular Formular: C13H26O2
Molecular Mass: 214.34434
Monoisotopic Mass: 214.19328007
SMILES and InChIs

SMILES:
CCCCCCCCCCC(=O)OCC
Canonical SMILES:
CCCCCCCCCCC(=O)OCC
InChI:
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChIKey:
IAFQYUQIAOWKSB-UHFFFAOYSA-N

Cite this record

CBID:131759 http://www.chembase.cn/molecule-131759.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl undecanoate
IUPAC Traditional name
ethyl undecanoate
Synonyms
Ethyl undecanoate
Undecanoic acid ethyl ester
Ethyl undecanoate
十一烷酸乙酯
十一酸乙酯
CAS Number
627-90-7
EC Number
211-018-5
MDL Number
MFCD00008958
Beilstein Number
1767805
PubChem SID
162226036
24848925
24901735
24900642
PubChem CID
12327
FEMA ID
3492
Council of Europe Number
10633
Flavis Number
9.274

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5364413  LogD (pH = 7.4) 4.5364413 
Log P 4.5364413  Molar Refractivity 63.5963 cm3
Polarizability 25.439863 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-15°C expand Show data source
Boiling Point
103-105°C/4mm expand Show data source
105 °C/4 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.859 g/mL at 25 °C(lit.) expand Show data source
0.861 expand Show data source
Refractive Index
1.4290 expand Show data source
n20/D 1.428(lit.) expand Show data source
Organoleptic
coconut 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
Storage Temperature
2-8°C expand Show data source
Purity
~99% expand Show data source
≥97% expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
NI expand Show data source
Linear Formula
CH3(CH2)9CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W349208 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 - 148954 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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