Basic information
- CAS
2235-12-3- Standard SMILES
C=CC=CC=C- InChIKey
AFVDZBIIBXWASR-UHFFFAOYSA-N- Molecular formula
- C6H8
- Average molar mass
- 80.13 g/mol
- Monoisotopic mass
- 80.06260026
Names & identifiers
- Preferred name
- 1,3,5-Hexatriene
- IUPAC
- hexa-1,3,5-triene
- English name
- 1,3,5-hexatriene
- Molecular formula
- C6H8
- Molecular weight
- 80.13
Names & synonyms
1,3,5-HEXATRIENEDTXSID30622836WCH7CH656RefChem:906820DTXCID60366712235-12-3HexatrieneHexa-1,3,5-trienehextrieneSCHEMBL97105SCHEMBL130885SCHEMBL187821
Show more names
Divinylethylene(3E)-1,3,5-Hexatrienehexa-1,3,5-triene, mixed isomers1,3,5-hexatriene,mixtureofisomers1,3,5-HEXATRIENE, MIXTURE OF ISOMERS, STAB.
SCHEMBL831266SCHEMBL831267SCHEMBL834791SCHEMBL3815732SCHEMBL8506671SCHEMBL9626316SCHEMBL16860000SCHEMBL20955855
Database identifiers
- CAS
2235-12-3- PubChem CID
- 16695
- DTXSID
DTXSID3062283- EC Number
- 218-789-7
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 58
Physicochemical properties
- Melting point
- -11.7 °C · -11.7°C
- Boiling point
- 76 · 76-79°C
- Density
- 0 · 0,737 g/cm3
- refractive index
- 20 · n20/D 1.511(lit.)
- Flash point
- 38 °C · 38 °C
- storage temp.
- 20 °C · −20°C
- FDA UNII
- 6 WCH7CH656 · 6WCH7CH656
- EPA Substance Registry System
- 1 · 1,3,5-Hexatriene (2235-12-3)
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS02
- Signal word
- Danger
- Hazard statements
- 302 · H302-H226-H319-H304
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 10 · 10-22-36-65
- Safety Statements
- 26 · 26-36-62
- RIDADR
- 1992 · 1992
- RTECS
- 5425000 · MP5425000
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
Safety & regulation
Safety data
- tsca
- TSCA listed
- rtecs
- MP5425000
- ridadr
- 1992
- risk_code
- 10-22-36-65
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS02
- hazard_code
- Xn
- safety_code
- 26-36-62
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H302-H226-H319-H304
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Description1,3,5-hexatriene is the simplest conjugated triene, and its structure predicts two geometrical isomers, the cis form being the open chain analog of benzene. With a single sigma bond separating the pi bonds of 1,3,5-hexatriene it is a conjugated system and some of the pi electron density will be delocalized between each of the C-C bonds, not just those written as double bonds in the Lewis structure. There are six adjacent carbon atoms involved in the pi system and the combination of a p orbital from each of these six atoms will result in six pi molecular orbitals: ψ1, ψ2, ψ3, ψ4*, ψ5*, and ψ6* (also referred to as π1, π2, π3, π4*, π5*and π6*).
Preparation methods
Preparation1,3,5-Hexatriene has been prepared by pyrolysis of s-divinylglycol diformate, condensation of allyl chloride with sodamide, phthalic anhydride dehydration of 1,5-hexadiene-3-ol and debromination of 3,4-dibromohexa-diene-1,5 with zinc. The product in method contained cyclohexadiene, and the purification of the substance seems to have been incomplete in all cases.
Upstream & downstream products
Downstream products
Suppliers2 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
1 records
Compound notes
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