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111-79-5 molecular structure
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methyl (2E)-non-2-enoate

ChemBase ID: 107922
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CCCCCC/C=C/C(=O)OC
Canonical SMILES:
CCCCCC/C=C/C(=O)OC
InChI:
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3
InChIKey:
ZWNPUELCBZVMDA-UHFFFAOYSA-N

Cite this record

CBID:107922 http://www.chembase.cn/molecule-107922.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-non-2-enoate
methyl non-2-enoate
IUPAC Traditional name
methyl (2E)-non-2-enoate
methyl non-2-enoate
Synonyms
Methyl 2-nonenoate
Methyl trans-2-nonenoate
METHYL-2-NONENOATE
2-壬烯酸甲酯
反式-2-壬烯酸甲酯
CAS Number
111-79-5
EC Number
203-908-7
MDL Number
MFCD00027316
PubChem SID
24901291
162089119
PubChem CID
5368076
FEMA ID
2725
Council of Europe Number
2099
Flavis Number
9.234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5368076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.521653  LogD (pH = 7.4) 3.521653 
Log P 3.521653  Molar Refractivity 50.739 cm3
Polarizability 19.670214 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
115 °C/21 mmHg(lit.) expand Show data source
Flash Point
195.8 °F expand Show data source
91 °C expand Show data source
Density
0.895 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.444(lit.) expand Show data source
Organoleptic
green; violet expand Show data source
RTECS
RA9470000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/38-51/53 expand Show data source
Safety Statements
26-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H411 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)5CH=CHCO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205479 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W272507 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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