1,7-Octadiyne (HCID 70099)

Names & identifiers

Preferred name: 1,7-Octadiyne
IUPAC: octa-1,7-diyne
English name: 1,7-OCTADIYNE
Molecular formula: C8H10
Molecular weight: 106.17

Names & synonyms

1,7-Octadiyneocta-1,7-diynePD2DJ8KFZ6UNII-PD2DJ8KFZ6EINECS 212-815-0NSC 35135NSC-35135DTXSID1061233RefChem:73717DTXCID9048566DSOJWVLXZNRKCS-UHFFFAOYSA-NInChI=1/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H

Show more names

212-815-01,7-Dctadiyne1,7-OctanediyneOctane-1,7-diyne1,7-Octadiyne>1,7-Octadiyne 98%1,7-Octadiyne,99%1,7-Octadiyne,98%

871-84-1MFCD000085801,7-Octadiyne, 98%Oct-1,7-diyneNSC35135AT23232AS-797181,7 octadiyne

Database identifiers

CAS: 871-84-1
PubChem CID: 70099
DTXSID: DTXSID1061233
UNII: PD2DJ8KFZ6
EC Number: 212-815-0
Nikkaji: J100.786F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 107

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 27 °C · 27°C (estimate)
Boiling point: 135 · 135-136 °C (lit.)
Density: 0.8 g/mL · 0.8 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.446(lit.)
Flash point: 74 °F · 74 °F
storage temp.: 2 · 2-8°C
solubility: Not miscible or difficult to mix.
form: Liquid
Specific Gravity: 0.817 · 0.817
color: Clear colorless to faintly yellow
BRN: 1697275 · 1697275
InChI: InChI=1S/C8H10/c1-3-5-7-8-6-4-2/h1-2H,5-8H2
InChIKey: DSOJWVLXZNRKCS-UHFFFAOYSA-N
SMILES: C#CCCCCC#C
CAS DataBase Reference: 871 · 871-84-1(CAS DataBase Reference)
FDA UNII: 2 DJ8KFZ6 · PD2DJ8KFZ6
EPA Substance Registry System: 1 · 1,7-Octadiyne (871-84-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29012990 · 29012990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3295 3/PG 3
hs_code: 29012990
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 16-26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,7-Octadiyne: ACTIVE

Applications · 2 items

Uses1,7-Octadiyne is an useful bifunctional chain extension unit. It participates in the formation of uranium(IV) vinyl complexes. It reacts with frustrated Lewis pair P(o-tolyl)3/B(C6F5)3 by acetylene C-C coupling to yield the zwitterionic product. It undergoes the reductive cyclization during reaction with Re2Cl4(-dppm)2 (dppm = Ph2PCH2PPh2) and affords quadruply bonded dirhenium(III) complex Re2Cl3(,η2-C8H7)(-dppm)2.

General Description1,7-Octadiyne is a terminal bis-alkyne and participates in the formation of uranium(IV) vinyl complexes. It reacts with frustrated Lewis pair P(o-tolyl)3/B(C6F5)3 by acetylene C-C coupling to yield the zwitterionic product. It undergoes the reductive cyclization during reaction with Re2Cl4(μ-dppm)2 (dppm = Ph2PCH2PPh2) and affords quadruply bonded dirhenium(III) complex Re2Cl3(μ,η2-C8H7)(μ-dppm)2.