CAS 1942-45-6 4-Octyne (HCID 16029)

Names & identifiers

Preferred name: 4-Octyne
IUPAC: oct-4-yne
English name: 4-Octyne
Molecular formula: C8H14
Molecular weight: 110.2

Names & synonyms

4-OCTYNEOct-4-yneDipropylacetylene1,2-DipropylacetyleneIJI0Q2V1Z6EINECS 217-730-2UNII-IJI0Q2V1Z6n-C3H7C.$.CC3H7DTXSID6074338RefChem:100251DTXCID2036085GZTNBKQTTZSQNS-UHFFFAOYSA-N

Show more names

4-Octin4-0ctyene4-Octyne>4-Actylenes4-OCTYNE 99%Octane-4-yne4-Octyne, 98+%Dipropylethyne

InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H1942-45-6MFCD000094714-Octyne, 99%3-dithylacetyleneSCHEMBL55369SCHEMBL293130SCHEMBL2120750

Database identifiers

CAS: 1942-45-6
PubChem CID: 16029
DTXSID: DTXSID6074338
UNII: IJI0Q2V1Z6
EC Number: 217-730-2
Nikkaji: J124.819G

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 79

Experimental & physicochemical properties

Kovats Retention Index · 3 items

841；839

812.5；812.51；812.59；809.9；810.6；811；813.6；809；810；810；811；811；813

1000；998；999；1011.6

Physicochemical properties

Melting point: -103 °C · -103 °C
Boiling point: 131 · 131-132 °C(lit.)
Density: 0.751 g/mL · 0.751 g/mL at 25 °C(lit.)
vapor pressure: 35 mm · 35 mm Hg ( 37.7 °C)
refractive index: 20 · n20/D 1.425(lit.)
Flash point: 85 °F · 85 °F
storage temp.: 0 · 0-6°C
form: Liquid
color: Clear colorless to slightly yellow
Water Solubility: Sparingly soluble in water( 29.1 mg/L).
BRN: 1732138 · 1732138
InChI: 1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
InChIKey: GZTNBKQTTZSQNS-UHFFFAOYSA-N
SMILES: CCCC#CCCC
CAS DataBase Reference: 1942 · 1942-45-6(CAS DataBase Reference)
FDA UNII: 0 Q2V1Z6 · IJI0Q2V1Z6
EPA Substance Registry System: 4 · 4-Octyne (1942-45-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS08
Signal word: Danger
Hazard statements: 304 · H304-H225
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-36/37/38-65
Safety Statements: 26 · 26-62
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
F: 10 · 10-23
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: II
HS Code: 29012990 · 29012990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 1 Eye · Asp. Tox. 1Eye Irrit. 2Flam. Liq. 3STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H226 (92.6%): Flammable liquid and vapor [Warning Flammable liquids]；H304 (98.1%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]；H315 (87%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 54 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

4-Octyne: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (92.6%)；Asp. Tox. 1 (98.1%)；Skin Irrit. 2 (87%)；Eye Irrit. 2 (88.9%)；STOT SE 3 (88.9%)

Regulatory information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

4-Octyne: Does not have an individual approval but may be used under an appropriate group standard

Safety data

F: 10-23
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: 10-36/37/38-65
Signal word: Danger
Symbol(GHS): GHS02,GHS08
hazard_code: Xn
safety_code: 26-62
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H304-H225
Hazard Classifications: Asp. Tox. 1Eye Irrit. 2Flam. Liq. 3STOT SE 3
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405