Basic information
- CAS
598-25-4- Standard SMILES
C=C=C(C)C- InChIKey
PAKGDPSCXSUALC-UHFFFAOYSA-N- Molecular formula
- C5H8
- Average molar mass
- 68.12 g/mol
- Monoisotopic mass
- 68.06260026
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Methyl-1,2-butadiene
- IUPAC
- 3-methylbuta-1,2-diene
- English name
- 3-Methyl-1,2-butadiene
- Molecular formula
- C5H8
- Molecular weight
- 68.12
Names & synonyms
3-METHYL-1,2-BUTADIENE598-25-41,1-Dimethylallene3-Methylbuta-1,2-diene3,3-Dimethylallene1,1-Dimethylallylene2-Methyl-2,3-butadieneNQO612O389NSC-74117DTXSID00208529RefChem:504161DTXCID00131020
Show more names
CH2=C=C(CH3)2Dimethylalleneunsym-dimthylalleneunsym-Dimethylallene3-methyl-buta-1,2-diene
209-926-11,2-Butadiene, 3-methyl-MFCD00008896EINECS 209-926-1NSC 74117UNII-NQO612O389NSC74117SCHEMBL144134
Database identifiers
- CAS
598-25-4- PubChem CID
- 11714
- DTXSID
DTXSID00208529- UNII
- NQO612O389
- EC Number
- 209-926-1
- Nikkaji
- J6.790C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 60.1
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesSchoenflies notation
Vapor Pressure426.0 [mmHg]
Physical DescriptionColorless or pale yellow liquid; [MSDSonline]
Physicochemical properties
- Melting point
- -148 °C · -148 °C (lit.)
- Boiling point
- 40 · 40-41 °C (lit.)
- Density
- 0.694 g/mL · 0.694 g/mL at 25 °C (lit.)
- vapor pressure
- 6.87 psi · 6.87 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 10 °F · 10 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in ether, benzene, acetone, ethanol.
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; May cause aspiration pneumonitis if swallowed; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- F
- 10-23
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901.29.5000
- risk_code
- 11-36/37/38-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F,Xn
- safety_code
- 16-26-36-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
Uses3-Methyl-1,2-butadiene has been used to study the photo-induced reaction of 1,1-dimethylallene with the cyanoarenes 1,2,4,5-tetracyanobenzene, 1,4-dicyanobenzene and 1,4-dicyanonaphthalene in the presence of methanol as nucleophile.
Uses3-Methyl-1,2-butadiene (1,1-dimethylallene) has been used to study the photo-induced reaction of 1,1-dimethylallene with the cyanoarenes 1,2,4,5-tetracyanobenzene, 1,4-dicyanobenzene and 1,4-dicyanonaphthalene in the presence of methanol as nucleophile.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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