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598-25-4 molecular structure
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3-methylbuta-1,2-diene

ChemBase ID: 151740
Molecular Formular: C5H8
Molecular Mass: 68.11702
Monoisotopic Mass: 68.06260026
SMILES and InChIs

SMILES:
CC(=C=C)C
Canonical SMILES:
C=C=C(C)C
InChI:
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
InChIKey:
PAKGDPSCXSUALC-UHFFFAOYSA-N

Cite this record

CBID:151740 http://www.chembase.cn/molecule-151740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylbuta-1,2-diene
IUPAC Traditional name
3-methyl-1,2-butadiene
Synonyms
1,1-Dimethylallene
3-Methyl-1,2-butadiene
3,3-Dimethylallene
1,1-二甲基丙二烯
3-甲基-1,2-丁二烯
CAS Number
598-25-4
EC Number
209-926-1
MDL Number
MFCD00008896
Beilstein Number
1697090
PubChem SID
24884434
24846867
162245890
PubChem CID
11714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9737272  LogD (pH = 7.4) 1.9737272 
Log P 1.9737272  Molar Refractivity 24.213 cm3
Polarizability 9.2004 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)
Melting Point
-114°C expand Show data source
-148 °C(lit.) expand Show data source
Boiling Point
40-41 °C(lit.) expand Show data source
40-41°C expand Show data source
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
-12°C(10°F) expand Show data source
Density
0.694 expand Show data source
0.694 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4190 expand Show data source
n20/D 1.419(lit.) expand Show data source
n20/D 1.420 expand Show data source
Vapor Pressure
6.87 psi ( 20 °C) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 expand Show data source
UN3295 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
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38-65 expand Show data source
Safety Statements
16-26-36-62 expand Show data source
26-37 expand Show data source
TSCA Listed
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
GHS Hazard statements
H225-H304-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P301 + P310-P305 + P351 + P338-P331 expand Show data source
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
97+% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)2C=C=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 110930 external link
Packaging
1 g in ampule
Sigma Aldrich - 65960 external link
Other Notes
Used in the chiral isoprenylation of aldehydes1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hydroboration with (+)-diisopinocampheylborane gives 3,3-dimethylallyldiisopinocampheylborane, which has been used in the chiral isoprenylation of aldehyde; the reaction was used in the synthesis of artemisia alcohol in 96% ee: Tetrahedron Lett., 25, 1215 (1984).
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PATENTS

PATENTS

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INTERNET

INTERNET

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