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6047-69-4 molecular structure
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1-methyl-2-(pent-3-en-1-yl)benzene

ChemBase ID: 137843
Molecular Formular: C12H16
Molecular Mass: 160.25544
Monoisotopic Mass: 160.12520051
SMILES and InChIs

SMILES:
C(=CCCc1ccccc1C)C
Canonical SMILES:
CC=CCCc1ccccc1C
InChI:
InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3
InChIKey:
NKEQCTWCOZGWSY-UHFFFAOYSA-N

Cite this record

CBID:137843 http://www.chembase.cn/molecule-137843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-2-(pent-3-en-1-yl)benzene
IUPAC Traditional name
1-methyl-2-(pent-3-en-1-yl)benzene
Synonyms
5-o-Tolyl-2-pentene, mixture of cis and trans
5-邻甲苯基-2-戊烯,顺反异构体混合物
CAS Number
6047-69-4
MDL Number
MFCD02683507
PubChem SID
24874670
162232104
PubChem CID
111142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
528129 external link Add to cart Please log in.
Data Source Data ID
PubChem 111142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4164414  LogD (pH = 7.4) 4.4164414 
Log P 4.4164414  Molar Refractivity 55.661 cm3
Polarizability 21.085945 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
227 °C(lit.) expand Show data source
Flash Point
192.2 °F expand Show data source
89 °C expand Show data source
Density
0.887 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.512(lit.) 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
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
Purity
98% expand Show data source
Linear Formula
CH3C6H4(CH2)2CH=CHCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 528129 external link
Packaging
100 mL in glass bottle
Legal Information
Product of BP Amoco

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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