3-Penten-1-yne
Basic information
- CAS
2004-69-5- Standard SMILES
C#C/C=C/C- InChIKey
XAJOPMVSQIBJCW-SNAWJCMRSA-N- Molecular formula
- C5H6
- Average molar mass
- 66.1 g/mol
- Monoisotopic mass
- 66.04695019
Overview
3-penten-1-yne is an enyne that is pentane which carries a triple bond at position 1 and a double bond at position 3. It has a role as a fungal metabolite and a human metabolite. It is a volatile organic compound, an acyclic olefin, an acyclic acetylene, an enyne and a terminal acetylenic compound.
Names & identifiers
- Preferred name
- 3-Penten-1-yne
- IUPAC
- (E)-pent-3-en-1-yne
- English name
- 3-Penten-1-yne, (3E)- (9CI)
- Molecular formula
- C5H6
- Molecular weight
- 66.1
Names & synonyms
3-Penten-1-yne(E)-pent-3-en-1-yneCHEBI:167062RefChem:10684522004-69-52206-23-7Propenylacetylene(E)-3-Penten-1-yne2-Penten-4-yne(3E)-pent-3-en-1-yne3-Penten-1-yne, (E)-trans-2-Penten-4-Yne
Show more names
Pent-3-en-1-yneE-Pent-2-en-4-yne(E)-2-Pentene-4-yne(3E)-3-Pentene-1-yneFarnesane Impurity 81
3-Penten-1-yne, (3E)- (9CI)(3E)-3-Penten-1-ynetrans-3-Penten-1-YneSCHEMBL125961SCHEMBL551106SCHEMBL655123DTXSID90878775CHEBI:167520
Database identifiers
- CAS
2004-69-5、2206-23-7- PubChem CID
- 638083
- DTXSID
DTXSID90878775- ChEBI
CHEBI:167062- Nikkaji
- J132.787I、J133.109D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 69.3
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- -113 °C · -113°C (estimate)
- Boiling point
- 36 ℃ · 36℃
- Density
- 0.747 · 0.747
- refractive index
- 1.4255 · 1.4255 (estimate)
- Flash point
- -41 ℃ · -41℃
Chemistry & industry
Applications
Uses(E)-3-Penten-1-yne is used in the preparation of aliphatic and terminal alkynes such as trans-butenynyl-(trifluoromethyl)-dihydroquinazolinone. trans-Butenynyl-(trifluoromethyl)-dihydroquinazolinone is a HIV replication inhibitors and is useful for the treatment of HIV infections.
Additional notes
DefinitionChEBI: 3-penten-1-yne is an enyne that is pentane which carries a triple bond at position 1 and a double bond at position 3. It has a role as a fungal metabolite and a human metabolite. It is an enyne, a volatile organic compound, a terminal acetylenic compound, an acyclic olefin and an acyclic acetylene.
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