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3333-20-8 molecular structure
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1-methyl-3-(prop-2-en-1-yl)benzene

ChemBase ID: 73806
Molecular Formular: C10H12
Molecular Mass: 132.20228
Monoisotopic Mass: 132.09390038
SMILES and InChIs

SMILES:
C=CCc1cc(ccc1)C
Canonical SMILES:
C=CCc1cccc(c1)C
InChI:
InChI=1S/C10H12/c1-3-5-10-7-4-6-9(2)8-10/h3-4,6-8H,1,5H2,2H3
InChIKey:
JVQAREFZPKBHPG-UHFFFAOYSA-N

Cite this record

CBID:73806 http://www.chembase.cn/molecule-73806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(prop-2-en-1-yl)benzene
IUPAC Traditional name
1-methyl-3-(prop-2-en-1-yl)benzene
Synonyms
3-(3-Methylphenyl)prop-1-ene
3-(Allyl)toluene
3-Allyltoluene
1-Allyl-3-methylbenzene
3-烯丙基甲苯
1-烯丙基-3-甲苯
CAS Number
3333-20-8
MDL Number
MFCD01319553
PubChem SID
162038725
PubChem CID
523709

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 523709 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.585238  LogD (pH = 7.4) 3.585238 
Log P 3.585238  Molar Refractivity 45.3865 cm3
Polarizability 17.475092 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
60 °C/11 mmHg(lit.) expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
Density
0.873 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.511 expand Show data source
Storage Warning
Toxic expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302 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 3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706736 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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