4-Pentyn-1-ol
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Basic information
- CAS
5390-04-5- Standard SMILES
C#CCCCO- InChIKey
CRWVOXFUXPYTRK-UHFFFAOYSA-N- Molecular formula
- C5H8O
- Average molar mass
- 84.12 g/mol
- Monoisotopic mass
- 84.05751488
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-Pentyn-1-ol
- IUPAC
- pent-4-yn-1-ol
- English name
- 4-Pentyn-1-ol
- Molecular formula
- C5H8O
- Molecular weight
- 84.12
Names & synonyms
4-Pentyn-1-olPent-4-yn-1-ol5390-04-52PDG6ME2TLDTXSID70202175NSC-5274AI3-37253RefChem:100315DTXCID70124666226-383-64-Pentyne-1-ol1-Pentyn-5-ol
Show more names
4-Pentin-1-olpent-1-yn-5-ol1-Pentyne-5-ol4-Pentyn-1-ol>4-Pentin-1-ol 97%4-Pentyn-1-ol,95%4-Pentyn-1-ol,97%
MFCD000029745-hydroxy-1-pentyne4-pentynolUNII-2PDG6ME2TLNSC 5274EINECS 226-383-6CS-W011358EN300-21738
Database identifiers
- CAS
5390-04-5- PubChem CID
- 79346
- DTXSID
DTXSID70202175- UNII
- 2PDG6ME2TL
- EC Number
- 226-383-6
- Nikkaji
- J150.811C
Properties
Computed structural propertiesFilling in
- XLogP
- 0.5
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 57.6
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Melting point
- -24.1 °C · -24.1°C (estimate)
- Boiling point
- 154 · 154-155 °C (lit.)
- Density
- 0.904 g/mL · 0.904 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.445(lit.)
- Flash point
- 143 °F · 143 °F
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- Chloroform, Methanol
- form
- Liquid
- pka
- 14.81 · 14.81±0.10(Predicted)
- color
- Clear yellow
- Specific Gravity
- 0.904 · 0.904
- Water Solubility
- Miscible with water.
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 1987
- hs_code
- 29052900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- 3.2
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- Hazard statements
- H315-H319-H335-H227
- Precautionary statements
- P260-P280g-P261-P305+P351+P338
Chemistry & industry
Applications
Uses4-Pentyn-1-ol is an alkyne alcohol that is used as an initiator in ring-opening polymerization reactions. 4-Pentyn-1-ol is capable of undergoing cyclosisomerization, and is also used as a reactant in the synthesis of (+)-Serinolamide A, a cannabinoid CB1 receptor agonist.
General DescriptionMechanism of (THF)W(CO)5-promoted endo- and exo-cycloisomerization of 4-pentyn-1-ol was studied.
Upstream & downstream products
Downstream products
Related reactions
228 records
Compound notes
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