3-Methylpent-1-en-4-yn-3-ol
Basic information
- CAS
3230-69-1- Standard SMILES
C#CC(C)(O)C=C- InChIKey
VBATUBQIYXCZPA-UHFFFAOYSA-N- Molecular formula
- C6H8O
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.05751487
Names & identifiers
- Preferred name
- 3-Methylpent-1-en-4-yn-3-ol
- IUPAC
- 3-methylpent-1-en-4-yn-3-ol
- English name
- Ethynyl methyl vinyl carbinol
- Molecular formula
- C6H8O
- Molecular weight
- 96.13
Names & synonyms
3-Methyl-1-penten-4-yn-3-ol3230-69-13-Methylpent-1-en-4-yn-3-olVBATUBQIYXCZPA-UHFFFAOYSA-DTXSID201309857RefChem:504294DTXCID50860237221-770-6InChI=1/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3Ethynyl methyl vinyl carbinol1-Penten-4-yn-3-ol, 3-methyl-3-Methyl-pent-4-en-1-yn-3-Ol
Show more names
2-Vinyl-3-butyn-2-ol1-Vinyl-1-ethynyltehanol3-Methylpenten-1-in-4-ol-33-methyl-1-penten-4-yn-3-o3-Methyl-4-penten-1-yn-3-ol3-METHYL-L-PENTEN-4-YL-3-0L4-Methyl-1-penten-3-yn-3-ol3-Methyl-1-penten-4-yl-3-ol
MFCD01709006NSC44005NSC-440053-Methyl pent-4-en-l-yn-3-0LEINECS 221-770-6NSC 44005BRN 1740552AI3-23711
Database identifiers
- CAS
3230-69-1- PubChem CID
- 97815
- DTXSID
DTXSID201309857- UNII
- TQ5V2KNZ8Z
- EC Number
- 221-770-6
- Nikkaji
- J49.976E
Properties
Computed structural properties
- XLogP
- 0.7
- 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
- 117
Physicochemical properties
- Melting point
- 25 °C · 25°C (estimate)
- Boiling point
- 63 · 63-65 °C/100 mmHg (lit.)
- Density
- 0.89 g/mL · 0.89 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 90 °F · 90 °F
- pka
- 12.53 · 12.53±0.29(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- Specific Gravity
- 0.88 · 0.88
- InChI
- 1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
- InChIKey
- VBATUBQIYXCZPA-UHFFFAOYSA-N
- SMILES
- CC(O)(C=C)C#C
- CAS DataBase Reference
- 3230 · 3230-69-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-Methyl-1-penten-4-yn-3-ol(3230-69-1)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 3-methylpent-1-en-4-yn-3-ol (EC: 221-770-6)
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- rtecs
- SB4950000
- ridadr
- UN 1760 8/PG 2
- hs_code
- 29052900
- Toxicity
- mouse,LD50,oral,1350mg/kg (1350mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 107, Pg. 459, 1953.
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn
- safety_code
- 36-37/39-26
- hazard_class
- 3
- Storage Class
Chemistry & industry
Applications
Uses3-Methyl-1-penten-4-yn-3-ol is used as a building block in organic synthesis including that of primary allenic amines and alcohols and also of pluraflavin A “Aglycon” which is cytotoxic.
General Description3-Methyl-1-penten-4-yn-3-ol is an acetylenic alcohol. It reacts with ruthenium vinyl carbene to form a ten-membered η2-olefin coordinated ruthenacycle. The efficiency of different palladium catalysts for the hydrogenation of 3-methyl-1-penten-4-yn-3-ol under continuous-flow liquid-phase conditions has been evaluated. It undergoes allylic rearrangement to form cis and trans isomers of 3-methyl-2-penten-4-yn-l-ol.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
9 records
Compound notes
Loading…