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100-40-3 molecular structure
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4-ethenylcyclohex-1-ene

ChemBase ID: 125459
Molecular Formular: C8H12
Molecular Mass: 108.18088
Monoisotopic Mass: 108.09390038
SMILES and InChIs

SMILES:
C=CC1CC=CCC1
Canonical SMILES:
C=CC1CCC=CC1
InChI:
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2
InChIKey:
BBDKZWKEPDTENS-UHFFFAOYSA-N

Cite this record

CBID:125459 http://www.chembase.cn/molecule-125459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethenylcyclohex-1-ene
IUPAC Traditional name
4-vinylcyclohexene
Synonyms
Butadiene dimer, 4-ethenylcyclohexene, 1-vinyl-3-cyclohexene
4-vinyl-1-cyclohexene
4-Vinylcyclohexene
4-Vinyl-1-cyclohexene
4-乙烯基-1-环己烯
CAS Number
100-40-3
EC Number
202-848-9
MDL Number
MFCD00001576
Beilstein Number
1901553
PubChem SID
162219809
24889964
24850432
PubChem CID
7499
Chemspider ID
7218
KEGG ID
C19310
Wikipedia Title
4-Vinylcyclohexene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7330902  LogD (pH = 7.4) 2.7330902 
Log P 2.7330902  Molar Refractivity 37.9163 cm3
Polarizability 14.319889 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)
Solubility
0.05 g/L in water expand Show data source
soluble in benzene, diethyl ether, petroleum ether expand Show data source
Apperance
colorless liquid expand Show data source
Melting Point
-101 °C(lit.) expand Show data source
-108.9°C expand Show data source
Boiling Point
126-127 °C(lit.) expand Show data source
128.9°C expand Show data source
Flash Point
16 °C expand Show data source
21.2°C expand Show data source
60.8 °F expand Show data source
Auto Ignition Point
517 °F expand Show data source
Density
0.8299 g/cm3 at 20°C expand Show data source
0.831 g/mL at 20 °C expand Show data source
0.832 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.463(lit.) expand Show data source
n20/D 1.464 expand Show data source
Vapor Pressure
10.2 mmHg ( 25 °C) expand Show data source
2 kPa at 25°C expand Show data source
Vapor Density
3.76 (vs air) expand Show data source
RTECS
GW6650000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-40-65 expand Show data source
R20 R22 expand Show data source
Safety Statements
16-33-36/37 expand Show data source
EU Index
Harmful (Xn) expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
LD50
2563 mg/kg (oral, rat) expand Show data source
GHS Hazard statements
H225-H304-H315-H351 expand Show data source
GHS Precautionary statements
P210-P281-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 1993 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
97% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Impurities
cyclooctadiene expand Show data source
Contains
25-200 ppm p-tert-butylcatechol as inhibitor expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H9CH=CH2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V2208 external link
Packaging
100 mL in glass bottle
Sigma Aldrich - 173118 external link
包装
1 L in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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