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7367-82-0 molecular structure
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ethyl (2E)-oct-2-enoate

ChemBase ID: 136700
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
CCCCC/C=C/C(=O)OCC
Canonical SMILES:
CCCCC/C=C/C(=O)OCC
InChI:
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8+
InChIKey:
AISZSTYLOVXFII-CMDGGOBGSA-N

Cite this record

CBID:136700 http://www.chembase.cn/molecule-136700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-oct-2-enoate
IUPAC Traditional name
ethyl (2E)-oct-2-enoate
Synonyms
trans-2-Octenoic acid ethyl ester
Ethyl-trans-2-octenoate
Ethyl trans-2-octenoate
反式-2-辛烯酸乙酯
CAS Number
7367-82-0
EC Number
230-913-1
MDL Number
MFCD00015287
Beilstein Number
1702980
PubChem SID
24878179
162230970
24901825
PubChem CID
5364399
FEMA ID
3643
Council of Europe Number
10617
Flavis Number
9.285

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4338923  LogD (pH = 7.4) 3.4338923 
Log P 3.4338923  Molar Refractivity 50.8866 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
110°C/10mm expand Show data source
222 °C(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
91°C(195°F) expand Show data source
98 °C expand Show data source
Density
0.880 expand Show data source
0.883 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4410 expand Show data source
n20/D 1.4410(lit.) expand Show data source
Organoleptic
fruity; fatty; green 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
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Linear Formula
CH3(CH2)4CH=CHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W364304 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in aluminum bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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