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2198-23-4 molecular structure
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non-4-ene

ChemBase ID: 79673
Molecular Formular: C9H18
Molecular Mass: 126.23922
Monoisotopic Mass: 126.14085058
SMILES and InChIs

SMILES:
CCCC/C=C/CCC
Canonical SMILES:
CCCC/C=C/CCC
InChI:
InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h7,9H,3-6,8H2,1-2H3
InChIKey:
KPADFPAILITQBG-UHFFFAOYSA-N

Cite this record

CBID:79673 http://www.chembase.cn/molecule-79673.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
non-4-ene
IUPAC Traditional name
non-4-ene
Synonyms
non-4-ene
4-Nonene (cis+trans)
4-Nonene
4-壬烯(顺式和反式)
4-壬烯
CAS Number
2198-23-4
EC Number
218-595-2
MDL Number
MFCD00009507
Beilstein Number
1733773
PubChem SID
24866220
162044436
PubChem CID
5364454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5364454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1029224  LogD (pH = 7.4) 4.1029224 
Log P 4.1029224  Molar Refractivity 44.3278 cm3
Polarizability 17.142464 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
144-146 °C(lit.) expand Show data source
Flash Point
30 °C expand Show data source
86 °F expand Show data source
Density
0.728 g/mL at 20 °C(lit.) expand Show data source
0.732 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.419 expand Show data source
n20/D 1.419(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3295 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-65 expand Show data source
Safety Statements
16-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H304 expand Show data source
GHS Precautionary statements
P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3(CH2)3CH=CHCH2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 418358 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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