Basic information
- Standard SMILES
C#CCCCCCC- InChIKey
UMIPWJGWASORKV-UHFFFAOYSA-N- Molecular formula
- C8H14
- Average molar mass
- 110.2 g/mol
- Monoisotopic mass
- 110.10955045
Names & identifiers
- Preferred name
- 1-Octyne
- IUPAC
- oct-1-yne
- English name
- 1-Octyne
- Molecular formula
- C8H14
- Molecular weight
- 110.2
Names & synonyms
1-OCTYNEoct-1-yne629-05-0Hexylacetylene7S3FMU8W67DTXSID9060863RefChem:76790DTXCID4043565211-069-3EINECS 211-069-3MFCD00009546BRN 1734494
Show more names
1-0ctyne1-0ctin1-Acetynecaprylidene1-Octyne>1-Octyne,99%1-OCTYNE 98%
32073-03-3EC 211-069-34-01-00-01034 (Beilstein Handbook Reference)Octyne-11-Octine; Hexylacetylene; n-Hexylacetylene1-Octyne, 97%n-hexylacetyliden-octyne
Database identifiers
- CAS
32073-03-3、629-05-0- PubChem CID
- 12370
- DTXSID
DTXSID9060863- UNII
- 7S3FMU8W67
- EC Number
- 211-069-3
- Nikkaji
- J21.021H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 73.3
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesBoiling point
LogP3.92
Vapor Pressure13.6 [mmHg]
Physical DescriptionClear colorless liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -80 °C · -80 °C (lit.)
- Boiling point
- 127 · 127-128 °C (lit.)
- Density
- 0.747 g/mL · 0.747 g/mL at 25 °C (lit.)
- vapor pressure
- 37.7 mm · 37.7 mm Hg ( 37.7 °C)
- refractive index
- 20 · n20/D 1.416(lit.)
- Flash point
- 64 °F · 64 °F
- storage temp.
- Flammables area
- solubility
- 0.024 g/l · 0.024g/l
- form
- Liquid
- Specific Gravity
- 0.746 · 0.746
- color
- Clear colorless to yellow
- explosive limit
- 0.8 % · 0.8%(V)
- Water Solubility
- Miscible with alcohol, ether and other organic solvents. Immiscible with water.
- BRN
- 1734494 · 1734494
- Henry's Law Constant
- 1.2 · 1.2×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C8H14/c1-3-5-7-8-6-4-2/h1H,4-8H2,2H3
- InChIKey
- UMIPWJGWASORKV-UHFFFAOYSA-N
- SMILES
- CCCCCCC#C
- LogP
- 3.717 · 3.717 (est)
- CAS DataBase Reference
- 629 · 629-05-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 S3FMU8W67 · 7S3FMU8W67
- NIST Chemistry Reference
- 1 · 1-Octyne(629-05-0)
- EPA Substance Registry System
- 1 · 1-Octyne (629-05-0)
- 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
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,Xi
- Risk Statements
- 11 · 11-65-36/37/38
- Safety Statements
- 16 · 16-62-33-26
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 2655000 · RI2655000
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29012980 · 29012980
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Asp. Tox. 1Flam. Liq. 2
- Toxicity
- 100 mmol/L · dns-ham:lvr 100 mmol/L CRNGDP 6,1201,85
- 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, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Octyne
Status: Active Update: 26-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16615
1-Octyne: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; May be fatal by ingestion and inhalation; It is an aspiration hazard by ingestion; [Aldrich MSDS] See 4-Nonyne.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- RI2655000
- ridadr
- UN 3295 3/PG 2
- hs_code
- 29012980
- Toxicity
- dns-ham:lvr 100 mmol/L CRNGDP 6,1201,85
- risk_code
- 11-65-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08
- hazard_code
- F,Xn,Xi
- safety_code
- 16-62-33-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H304-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
- Asp. Tox. 1Flam. Liq. 2
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Octyne: ACTIVE
Applications
Uses1-Octyne is widely used in organic reactions such as halogenation, hydration, oxidative cleavage, hydrogenation, hydrohalogenation, nitrile formation, polymerization and substitution reactions. It is used a precursor for the preparation of monohalogen substituted akenes or dihalogen substituted alkanes on treated with hydrogen halides.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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