Basic information
- Standard SMILES
C=CCCC=C- InChIKey
PYGSKMBEVAICCR-UHFFFAOYSA-N- Molecular formula
- C6H10
- Average molar mass
- 82.14 g/mol
- Monoisotopic mass
- 82.07825032
Overview
structure in first source
Names & identifiers
- Preferred name
- 1,5-Hexadiene
- IUPAC
- hexa-1,5-diene
- English name
- 1,5-Hexadiene
- Molecular formula
- C6H10
- Molecular weight
- 82.14
Names & synonyms
1,5-HEXADIENE592-42-7DiallylBiallylHexadiene (DOT)alpha,omega-HexadieneDTXSID40493234MTZ4764FINSC-60690DTXCID9029279RefChem:73512209-754-7
Show more names
HexadieneDKSI041DKFELEX0280Biallyl~Diallyl1,5-Hexanediene
Hexa-1,5-diene.alpha.,.omega.-HexadieneMFCD0000866625067-96-3EINECS 209-754-7NSC 60690UNII-4MTZ4764FI1,5-Hexadiene, 97%
Database identifiers
- CAS
592-42-7- PubChem CID
- 11598
- DTXSID
DTXSID4049323- ChEMBL
CHEMBL31747- UNII
- 4MTZ4764FI
- EC Number
- 209-754-7
- Nikkaji
- J6.762H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 36
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesSchoenflies notation
LogP2.87
Vapor Pressure221.0 [mmHg]
Physical Description
Liquid
Colorless liquid; [MSDSonline]
Physicochemical properties
- Melting point
- 141 °C · −141 °C(lit.)
- Boiling point
- 60 °C · 60 °C(lit.)
- Density
- 0.692 g/mL · 0.692 g/mL at 25 °C(lit.)
- vapor pressure
- 367 mm · 367 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.404(lit.)
- Flash point
- 17 °F · −17 °F
- storage temp.
- 2 · 2-8°C
- solubility
- 169 mg/l · 169mg/l
- form
- clear liquid
- Specific Gravity
- 0.692 · 0.692
- color
- Colorless to Almost colorless
- Odor
- Powerful, diffusive, sweet, somewhat gassy-green, but the not really unpleasant odour of very poor tenacity.
- explosive limit
- 1.2 · 1.2-6.1%(V)
- Water Solubility
- Soluble in water(0.17g/L).
- BRN
- 1731106 · 1731106
- Henry's Law Constant
- 6.8 · 6.8×10-5 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
- InChI
- 1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2
- InChIKey
- PYGSKMBEVAICCR-UHFFFAOYSA-N
- SMILES
- C=CCCC=C
- LogP
- 302 · 302
- CAS DataBase Reference
- 592 · 592-42-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 MTZ4764FI · 4MTZ4764FI
- EPA Substance Registry System
- 1 · 1,5-Hexadiene (592-42-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H304-H411-H225
- Precautionary statements
- 501 · P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-36/37/38-65
- Safety Statements
- 16 · 16-62
- RIDADR
- 2458 · UN 2458
- WGK Germany
- 3 · 3
- RTECS
- 1997800 · MM1997800
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29012990 · 29012990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Eye Irrit. 2Flam. Liq. 2STOT SE 3
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
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 270 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,5-Hexadiene
1,5-Hexadiene is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,5-Hexadiene are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 19-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/26451
Hazards SummaryAn irritant; [MSDSonline] See 1,4-Hexadiene.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) > 110,000 ppm/4h
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MM1997800
- ridadr
- UN 2458
- hs_code
- 29012990
- risk_code
- 11-36/37/38-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- F,Xn
- safety_code
- 16-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H304-H411-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2STOT SE 3
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P391-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 210,279 lb
Consumer UsesIntermediate
Industry UsesIntermediate
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1,5-Hexadiene: ACTIVE
Applications
Uses1,5-Hexadiene is used to study the Pd(II)-catalyzed cycloisomerization of functionalized 1,5-hexadienes.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Additional notes
DefinitionAlthough not a fragrance material, this hydrocarbon may occasionally be used as part of industrial masking odours, and it may also appear as an impurity in various perfume chemicals.
Related reactions
28 records
Linked notes
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