Basic information
- CAS
627-19-0- Standard SMILES
C#CCCC- InChIKey
IBXNCJKFFQIKKY-UHFFFAOYSA-N- Molecular formula
- C5H8
- Average molar mass
- 68.12 g/mol
- Monoisotopic mass
- 68.06260026
Names & identifiers
- Preferred name
- 1-Pentyne
- IUPAC
- pent-1-yne
- English name
- 1-Pentyne
- Molecular formula
- C5H8
- Molecular weight
- 68.12
Names & synonyms
1-PENTYNEpent-1-yne627-19-0PropylacetyleneMFCD00009469Acetylene, propyl-EW8XD8E5WFPentyne1-Pentine; Propylacetylene1-Pentyne, 99%pentinpentyn
Show more names
n-Propyl acetylene1-Pentinl-pentyneC3H7CequivCH1-Pentyne>1-Pentyne,99%1-Pentyne 99%1-PENTYNE 98+%
n-pentyne1-n-pentyneEINECS 210-987-1AI3-37709UNII-EW8XD8E5WFSCHEMBL8331SCHEMBL8451SCHEMBL22821
Database identifiers
- CAS
627-19-0- PubChem CID
- 12309
- DTXSID
DTXSID7060835- ChEMBL
CHEMBL16262- UNII
- EW8XD8E5WF
- EC Number
- 210-987-1
- Nikkaji
- J43.570H
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 44.3
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Unsaturated
SpringerMaterials PropertiesCoriolis coupling
LogP1.98
Vapor Pressure436.0 [mmHg]
Physical DescriptionColorless liquid; Not miscible or difficult to mix in water; [MSDSonline]
Physicochemical properties
- Melting point
- -106 °C · -106 °C
- Boiling point
- 40 °C · 40 °C(lit.)
- Density
- 0.691 g/mL · 0.691 g/mL at 25 °C(lit.)
- vapor pressure
- 6.8 psi · 6.8 psi ( 20 °C)
- refractive index
- 20 · n20/D 1.385(lit.)
- Flash point
- -34 °C · -34°C
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- solubility
- 1.05 g/l · 1.05g/l
- form
- Liquid
- color
- Clear colorless to pale yellow
- Water Solubility
- Soluble in water. (1.05 g/L) at 20°C.
- Thermal Conductivity
- 0.127 W/ · 0.127 W/(m·K) at 25 ℃
- BRN
- 1697133 · 1697133
- Henry's Law Constant
- 3.9 · 3.9×10-4 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
- InChIKey
- IBXNCJKFFQIKKY-UHFFFAOYSA-N
- SMILES
- CCCC#C
- CAS DataBase Reference
- 627 · 627-19-0(CAS DataBase Reference)
- FDA UNII
- 8 XD8E5WF · EW8XD8E5WF
- EPA Substance Registry System
- 1 · 1-Pentyne (627-19-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H304-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-36/37/38-65
- Safety Statements
- 16 · 16-26-36-62
- RIDADR
- 3295 · UN 3295 3/PG 2
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 2901 · 2901 29 00
- HazardClass
- 3 · 3
- PackingGroup
- II
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 · Flam. Liq. 2
- 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 (98.1%): 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 53 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1-Pentyne: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See Methylacetylene.
Hazard Classes and CategoriesFlam. Liq. 2 (98.1%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3295 3/PG 2
- hs_code
- 2901 29 00
- risk_code
- 11-36/37/38-65
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- F,Xn
- safety_code
- 16-26-36-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H315-H319-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)
- Hazard Classifications
- Flam. Liq. 2
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Pentyne: ACTIVE
Applications
Uses1-Pentyne has been used in preparation of:lithium acetylides, required for asymmetric synthesis of α,α-dibranched propargyl sulfinamides. It is also used to synthesize 7-hydroxy-10-methoxy-3H-naphtho[2.1-b]pyrans.
Uses1-Pentyne has been used in preparation of:lithium acetylides, required for asymmetric synthesis of α,α-dibranched propargyl sulfinamides7-hydroxy-10-methoxy-3H-naphtho[2.1-b]pyrans
General DescriptionSelective and non-selective hydrogenation of 1-pentyne catalyzed by silica-supported palladium has been studied by in situ X-ray absorption spectroscopy.
Preparation methods
PreparationIt can be synthesized from haloalkanes and sodium acetate. The specific steps are as follows: dissolve sodium acetate in ethanol to prepare a solution; add haloalkanes, such as bromopentane, to the solution; stir the mixture at an appropriate temperature; and purify the mixture by distillation to obtain compound 1-pentyne.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
84 records
Compound notes
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