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Basic information
- CAS
2396-63-6- Standard SMILES
C#CCCCC#C- InChIKey
RSPZSDWVQWRAEF-UHFFFAOYSA-N- Molecular formula
- C7H8
- Average molar mass
- 92.14 g/mol
- Monoisotopic mass
- 92.06260026
Names & identifiers
- Preferred name
- 1,6-Heptadiyne
- IUPAC
- hepta-1,6-diyne
- English name
- 1,6-Heptadiyne
- Molecular formula
- C7H8
- Molecular weight
- 92.14
Names & synonyms
1,6-Heptadiyne2396-63-6EINECS 219-253-5NSC 353895BRN 1731756DTXSID20623734-01-00-01121 (Beilstein Handbook Reference)Hepta1,6diyneRefChem:73622DTXCID5036973UN3295RSPZSDWVQWRAEF-UHFFFAOYSA-N
Show more names
1,6-Heptadiyne>Heptane-1,6-diyne1,6-HEPTADIYNE, 97%1,6-HEPTADIYNE, 97%1,6-HEPTADIYNE, 97%1,6-HEPTADIYNE, 97%
hepta-1,6-diyneheptane-1,6-diyne1,6-heptadiyne 98%1,6-heptadiyne,98%MFCD000149251,6-heptadiyne (6ci, 8ci, 9ci)1,6-heptadiyne, 97+%NSC-353895
Database identifiers
- CAS
2396-63-6- PubChem CID
- 337121
- DTXSID
DTXSID2062373- UNII
- 4Q2T7VS4RE
- EC Number
- 219-253-5
- Nikkaji
- J49.274D
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 97
Physicochemical properties
- Melting point
- -85 °C · -85 °C
- Boiling point
- 111.5 °C · 111.5 °C (lit.)
- Density
- 0.805 g/mL · 0.805 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.441(lit.)
- Flash point
- 49 °F · 49 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- Specific Gravity
- 0.805 · 0.805
- color
- Clear yellow
- Water Solubility
- Insoluble in water.
- BRN
- 1731756 · 1731756
- Henry's Law Constant
- 4.6 · 4.6×10-3 mol/(m3Pa) at 25℃, Plyasunov and Shock (2000)
- InChI
- 1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
- InChIKey
- RSPZSDWVQWRAEF-UHFFFAOYSA-N
- SMILES
- C#CCCCC#C
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MI5600000
- ridadr
- UN 3295 3/PG 2
- hs_code
- 29012990
- Toxicity
- dog,LD50,oral,3830mg/kg (3830mg/kg),GASTROINTESTINAL: NAUSEA OR VOMITINGLIVER: "HEPATITIS, FIBROUS (CIRRHOSIS, POST-NECROTIC SCARRING)"BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 19, Pg. 389, 1960.
- risk_code
- 11
- Signal word
- Danger
- Symbol(GHS)
- GHS02
- hazard_code
- F
- safety_code
- 16-29-33
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- 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)
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P210
Chemistry & industry
Applications
Uses1,6-Heptadiyne may be used in the preparation of free-standing polymer films of poly(1,6-heptadiyne). Polymerization of 1,6-heptadiyne using an insoluble Zeigler-Natta catalyst affords soluble polymer having six-membered ring containing polyene. Ruthenium(II)-catalyzed reaction of a substituted 1,6-heptadiyne with norbornene affords a tandem [2+ 2+ 2]/[4+2] cycloaddition product and a [2+ 2+2] cycloadduct.
General DescriptionPolymerization of 1,6-heptadiyne using an insoluble Zeigler-Natta catalyst affords soluble polymer having six-membered ring containing polyene. Ruthenium(II)-catalyzed reaction of a substituted 1,6-heptadiyne with norbornene affords a tandem [2+ 2+ 2]/[4+2] cycloaddition product and a [2+ 2+2] cycloadduct. Cyclocopolymerization of 1,6-heptadiyne with dipropargyl ether under nitrogen atmosphere using KSCN, KBr and KI as initiators in N,N-dimethyl formamide has been studied.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers61 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
3 records
Compound notes
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