2-Penten-4-yn-1-ol, 3-methyl-
Basic information
- CAS
105-29-3- Standard SMILES
C#CC(C)=CCO- InChIKey
ZSJHASYJQIRSLE-UHFFFAOYSA-N- Molecular formula
- C6H8O
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.05751487
Overview
See also: 1-Pentol (annotation moved to).
Names & identifiers
- Preferred name
- 2-Penten-4-yn-1-ol, 3-methyl-
- IUPAC
- 3-methylpent-2-en-4-yn-1-ol
- English name
- 3-Methyl-2-penten-4-yn-1-ol
- Molecular formula
- C6H8O
- Molecular weight
- 96.13
Names & synonyms
2-PENTEN-4-YN-1-OL, 3-METHYL-DTXSID1059315RefChem:477854DTXCID80329123-Methylpent-2-en-4-yn-1-ol105-29-3(E)-3-methyl-1-pent-2-en-4-ynol3-methyl-pent-4-yn-2-enolSCHEMBL1420471AKOS028109039DB-010815DB-015753
Show more names
1-Pentol3-Methylpenten-2-in-4-ol-13-methyl-2-penten-4-yn-1-o3-Methyl-2-penten-4-yn-1-ol2-Penten-4-yn-1-ol,3-methyl-1-Hydroxy-3-methyl-2-penten-4-yne
NS00002434
Database identifiers
- CAS
105-29-3- PubChem CID
- 61013
- DTXSID
DTXSID1059315- EC Number
- 203-284-6
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 113
Physicochemical properties
- Melting point
- 25 °C · 25°C
- Boiling point
- 144.66 °C · 144.66°C (rough estimate)
- Density
- 0.9253 · 0.9253 (estimate)
- refractive index
- 1.446 · 1.4460 (estimate)
- pka
- 14.22 · 14.22±0.10(Predicted)
- FDA UNII
- 803 U25I · USK803U25I
- EPA Substance Registry System
- 2 · 2-Penten-4-yn-1-ol, 3-methyl- (105-29-3)
- RIDADR
- 2705 · 2705
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- ridadr
- 2705
- hazard_class
- 8
- packing_group
- II
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Penten-4-yn-1-ol, 3-methyl-: INACTIVE
Applications
Description3-Methyl-2-penten-4-yn-1-ol, also known as C6 alcohol or 3-methylpent-2-en-4-yn-1-ol, is a derivative of methyl vinyl ketone and acetylene. (Z)-3-Methyl-2-penten-4-yn-1-ol is a pharmaceutical intermediate for the production of vitamin A. Its stereoisomer, (Z)-3-methyl-2-penten-4-yn-1-ol, is also a useful intermediate for the manufacture of astaxanthin, zeaxanthin and further carotenoids.
UsesUsed as intermediate of vitamin A acetate.
Upstream & downstream products
Upstream raw materials
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