Basic information
- CAS
27477-37-8- Standard SMILES
C=CCCC(=C)C- InChIKey
SLQMKNPIYMOEGB-UHFFFAOYSA-N- Molecular formula
- C7H12
- Average molar mass
- 96.17 g/mol
- Monoisotopic mass
- 96.09390038
Names & identifiers
- Preferred name
- 2-Methyl-1,5-hexadiene
- IUPAC
- 2-methylhexa-1,5-diene
- English name
- 2-METHYL-1,5-HEXADIENE
- Molecular formula
- C7H12
- Molecular weight
- 96.17
Names & synonyms
2-METHYL-1,5-HEXADIENE2-Methylhexa-1,5-diene1,5-Hexadiene, 2-methyl-2-Methyldiallyl5-MethyldiallylP8XEZ338QBEINECS 223-751-8NSC-6654027477-37-8DTXSID00193502CH2=C(CH3)CH2CH2CH=CH2NSC 66540
Show more names
Methylhexadiene-Methyl -1,5-hexadiene2-methyl-hexa-1,5-diene2-Methyl-1,5-hexadiene>SYM-VINYLISOPROPENYLETHANE
RefChem:87982DTXCID70115993622-977-8SLQMKNPIYMOEGB-UHFFFAOYSA-N4049-81-4MFCD00008603NSC66540UNII-P8XEZ338QB
Database identifiers
- CAS
27477-37-8、4049-81-4- PubChem CID
- 19965
- DTXSID
DTXSID00193502- UNII
- P8XEZ338QB
- EC Number
- 223-751-8、622-977-8
- Nikkaji
- J102.042K
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 70.1
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -128.8 °C · -128.8°C
- Boiling point
- 92 °C · 92 °C(lit.)
- Density
- 0.712 g/mL · 0.712 g/mL at 25 °C(lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.417(lit.)
- Flash point
- 10 °F · 10 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- InChI
- 1S/C7H12/c1-4-5-6-7(2)3/h4H,1-2,5-6H2,3H3
- InChIKey
- SLQMKNPIYMOEGB-UHFFFAOYSA-N
- SMILES
- CC(=C)CCC=C
- CAS DataBase Reference
- 4049 · 4049-81-4
- FDA UNII
- 8 XEZ338QB · P8XEZ338QB
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Hazard information
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901.29.5000
- risk_code
- 11-48/20/21/22-46-45
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_code
- F,T
- safety_code
- 16-29-33-45-53
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Blood
- Hazard statements
- H225-H340-H350-H373
Chemistry & industry
Applications
Uses2-Methyl-1,5-hexadiene on mercury-photosensitized irradiation, undergoes internal cycloaddition to afford 1-methylbicyclo[2.1.1]hexane (as major product). High-temperature pyrolysis of 2-methyl-1,5-hexadiene affords 1,5-hexadiene and 2,5-dimethyl-1,5-hexadiene. 2-Methyl-1,5-hexadiene undergoes stereoselective and regioselective reaction with dialkylaluminum chloride (Et2AlCl) and titanium alkoxide [Ti(OPr-i)4, a catalyst] followed by oxidation to afford the corresponding five-membered 3-alkylcycloalkyl methanol. 2-Methyl-1,5-hexadiene is formed as a major product during the condensation reaction between allyl chloride and methallyl chloride in the presence of magnesium.
General Description2-Methyl-1,5-hexadiene on mercury-photosensitized irradiation, undergoes internal cycloaddition to afford 1-methylbicyclo[2.1.1]hexane (as major product). High-temperature pyrolysis of 2-methyl-1,5-hexadiene affords 1,5-hexadiene and 2,5-dimethyl-1,5-hexadiene. 2-Methyl-1,5-hexadiene undergoes stereoselective and regioselective reaction with dialkylaluminum chloride (Et2AlCl) and titanium alkoxide [Ti(OPr-i)4, a catalyst] followed by oxidation to afford the corresponding five-membered 3-alkylcycloalkyl methanol. 2-Methyl-1,5-hexadiene is formed as a major product during the condensation reaction between allyl chloride and methallyl chloride in the presence of magnesium.
Upstream & downstream products
Downstream products
Suppliers9 total
HONEST JOY HOLDINGS LIMITED[email protected]
北京韵邦生物科技有限公司[email protected]
厦门研科生物技术有限公司[email protected]
上海熹垣生物科技有限公司021-58116080 18019263206 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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