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25118-23-4 molecular structure
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ethyl hept-6-enoate

ChemBase ID: 73683
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
O(C(=O)CCCCC=C)CC
Canonical SMILES:
C=CCCCCC(=O)OCC
InChI:
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h3H,1,4-8H2,2H3
InChIKey:
FTJATNSAFIFEDU-UHFFFAOYSA-N

Cite this record

CBID:73683 http://www.chembase.cn/molecule-73683.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl hept-6-enoate
IUPAC Traditional name
ethyl hept-6-enoate
Synonyms
Ethyl 6-heptenoate
Ethyl hept-6-enoate 97%
6-庚烯酸乙酯
CAS Number
25118-23-4
MDL Number
MFCD00671845
PubChem SID
24878839
162038602
PubChem CID
560341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 560341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4541788  LogD (pH = 7.4) 2.4541788 
Log P 2.4541788  Molar Refractivity 45.2364 cm3
Polarizability 17.827818 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
189 °C(lit.) expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
Density
0.89 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.426(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
98% expand Show data source
Linear Formula
CH3CH2OCO(CH2)4CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545643 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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