Basic information
- Standard SMILES
CC(C)=CC=C(C)C- InChIKey
DZPCYXCBXGQBRN-UHFFFAOYSA-N- Molecular formula
- C8H14
- Average molar mass
- 110.2 g/mol
- Monoisotopic mass
- 110.10955045
Overview
2,5-Dimethyl-2,4-hexadiene is an alkadiene.
Names & identifiers
- Preferred name
- Biisocrotyl
- IUPAC
- 2,5-dimethylhexa-2,4-diene
- English name
- 2,5-Dimethyl-2,4-hexadiene
- Molecular formula
- C8H14
- Molecular weight
- 110.2
Names & synonyms
2,5-DIMETHYL-2,4-HEXADIENE764-13-6BiisocrotylBiisobutenylDiisocrotyl2,5-Dimethylhexa-2,4-diene2,4-Hexadiene, 2,5-dimethyl-NSC 10812EE5YRI32X6EINECS 212-115-5AI3-26989NSC-10812
Show more names
DiMethyl-2,4-hexaTIMTEC-BB SBB0087582,5-Dimethyl-2,4-hex(CH3)2C=CHCH=C(CH3)2
DTXSID30221161,1,4,4-TETRAMETHYLBUTA-1,3-DIENERefChem:5683362,5Dimethylhexa2,4diene2,4Hexadiene, 2,5dimethylDTXCID102116InChI=1/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4HUNII-EE5YRI32X6
Database identifiers
- CAS
764-13-6- PubChem CID
- 12992
- DTXSID
DTXSID3022116- ChEBI
CHEBI:88821- UNII
- EE5YRI32X6
- EC Number
- 212-115-5
- Nikkaji
- J34.958E
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 92
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesDensity
Vapor Pressure17.6 [mmHg]
Physical DescriptionLiquid; mp = 12-14 deg C; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 12 °C · 12 °C
- Boiling point
- 132134 °C · 132134°C
- Density
- 0.773 g/mL · 0.773 g/mL at 25 °C(lit.)
- vapor density
- 3.8 · 3.8 (vs air)
- vapor pressure
- 26.9 mm · 26.9 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.476(lit.)
- Flash point
- 85 °F · 85 °F
- storage temp.
- Flammables area
- solubility
- Chloroform, Ethyl Acetate
- form
- Oil
- color
- Clear Colourless
- BRN
- 1733342 · 1733342
- Henry's Law Constant
- 2.1 · 2.1×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- 1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3
- InChIKey
- DZPCYXCBXGQBRN-UHFFFAOYSA-N
- SMILES
- C\C(C)=C/C=C(\C)C
- LogP
- 3.5 · 3.500
- CAS DataBase Reference
- 764 · 764-13-6(CAS DataBase Reference)
- FDA UNII
- 5 YRI32X6 · EE5YRI32X6
- NIST Chemistry Reference
- 2 · 2,4-Hexadiene, 2,5-dimethyl-(764-13-6)
- EPA Substance Registry System
- 2 · 2,4-Hexadiene, 2,5-dimethyl- (764-13-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H411-H226
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,Xn
- Risk Statements
- 10 · 10-36/37/38-20/21/22
- Safety Statements
- 16 · 16-26-36-36/37/39
- RIDADR
- 3295 · UN 3295 3/PG 3
- WGK Germany
- 3 · 3
- Autoignition Temperature
- 559 °F · 559 °F
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29012900 · 29012900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226: Flammable liquid and vapor [Warning Flammable liquids]
Hazard information
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See 1,4-Hexadiene.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquids - Category 3
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3295 3/PG 3
- hs_code
- 29012900
- risk_code
- 10-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07,GHS09
- hazard_code
- Xi,Xn
- safety_code
- 16-26-36-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H411-H226
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- Autoignition Temperature
- 559 °F
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Hexadiene, 2,5-dimethyl-: ACTIVE
Applications
Uses2,5-Dimethyl-2,4-hexadiene may be used in the synthesis of (+)-trans-(1R,3R)-chrysanthemic acid methyl ester.
Uses2,5-dimethyl-2,4-hexadiene is a volatile alkyl compound present in tobacco smoke. It is used as a potential biomarker in breath for prediction of lung cancer.
General Description2,5-Dimethyl-2,4-hexadiene is an electron-rich alkene. It induces photodechlorination of 9,10-dichloroanthracene and its mechanism has been investigated. Asymmetric cyclopropanation of 2,5-dimethyl-2,4-hexadiene with tert-butyl diazoacetate catalyzed by the new copper-bisoxazoline complex has been reported. 2,5-Dimethyl-2,4-hexadiene has been investigated as a singlet oxygen acceptor in various solvents. Mechanism of addition reaction of aromatic and aliphatic thiols with 2,5-dimethyl-2,4-hexadiene has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2,5-Dimethyl-2,4-hexadiene is an alkadiene.
Related reactions
14 records
Linked notes
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