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4049-81-4 molecular structure
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2-methylhexa-1,5-diene

ChemBase ID: 144668
Molecular Formular: C7H12
Molecular Mass: 96.17018
Monoisotopic Mass: 96.09390038
SMILES and InChIs

SMILES:
CC(=C)CCC=C
Canonical SMILES:
C=CCCC(=C)C
InChI:
InChI=1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
InChIKey:
SLQMKNPIYMOEGB-UHFFFAOYSA-N

Cite this record

CBID:144668 http://www.chembase.cn/molecule-144668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylhexa-1,5-diene
IUPAC Traditional name
2-methyl-1,5-hexadiene
Synonyms
2-Methyldiallyl
2-Methyl-1,5-hexadiene
2-甲基联丙烯
2-甲基-1,5-己二烯
CAS Number
4049-81-4
EC Number
223-751-8
MDL Number
MFCD00008603
PubChem SID
24879664
162238880
PubChem CID
19965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
557358 external link Add to cart Please log in.
Data Source Data ID
PubChem 19965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7665231  LogD (pH = 7.4) 2.7665231 
Log P 2.7665231  Molar Refractivity 33.7784 cm3
Polarizability 13.22541 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
92 °C(lit.) expand Show data source
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
Density
0.712 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.417(lit.) expand Show data source
n20/D 1.4170(lit.) expand Show data source
Vapor Density
>1 (vs air) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3295 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
16-29-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 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 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
CH2=CHCH2CH2C(CH3)=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557358 external link
Packaging
1 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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