Propylethinylcarbinol
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Basic information
- CAS
105-31-7- Standard SMILES
C#CC(O)CCC- InChIKey
LTFTWJYRQNTCHI-UHFFFAOYSA-N- Molecular formula
- C6H10O
- Average molar mass
- 98.14 g/mol
- Monoisotopic mass
- 98.07316494
Names & identifiers
- Preferred name
- Propylethinylcarbinol
- IUPAC
- hex-1-yn-3-ol
- English name
- 1-HEXYN-3-OL
- Molecular formula
- C6H10O
- Molecular weight
- 98.14
Names & synonyms
1-HEXYN-3-OLhex-1-yn-3-olPropylethinylcarbinol1-Hexyne-3-ol1-Propylpropargyl alcohol3-Hydroxy-1-hexyneDTXSID4051536R9B2WH0KBLEINECS 203-286-7NSC 244896BRN 1739419AI3-25134
Show more names
Hexyn-3Hexynol3-Hydroxyhexyne1-Hexyn-3-ol>1-HEXYN-3-OL 95+%
NSC-244896(RS)-1-HEXYN-3-OLDTXCID50300884-01-00-02234 (Beilstein Handbook Reference)RefChem:869848(+-)-1-HEXYN-3-OL(+-)-3-HYDROXYHEX-1-YNE203-286-7
Database identifiers
- CAS
105-31-7- PubChem CID
- 7746
- DTXSID
DTXSID4051536- UNII
- R9B2WH0KBL
- EC Number
- 203-286-7
- Nikkaji
- J49.445C
Properties
Computed structural propertiesFilling in
- 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
- 77.4
Physicochemical properties
- Melting point
- -80 °C · -80°C
- Boiling point
- 118 °C · 118 °C
- Density
- 0.873 g/mL · 0.873 g/mL at 25 °C
- refractive index
- 20 · n20/D 1.431
- Flash point
- 117 °F · 117 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- pka
- 13.28 · 13.28±0.20(Predicted)
- color
- Colorless to Light orange to Yellow
- BRN
- 1739419 · 1739419
- InChI
- InChI=1S/C6H10O/c1-3-5-6(7)4-2/h2,6-7H,3,5H2,1H3
- InChIKey
- LTFTWJYRQNTCHI-UHFFFAOYSA-N
- SMILES
- C#CC(O)CCC
- CAS DataBase Reference
- 105 · 105-31-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 B2WH0KBL · R9B2WH0KBL
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P262, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P354+P338, P316, P317, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 1-Hexyn-3-ol
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MR0181000
- ridadr
- UN 2929 6.1/PG 1
- hs_code
- 29052900
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00219,
- risk_code
- 10-25-27-41
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05,GHS06
- hazard_code
- T+
- safety_code
- 26-28-36/37/39-45
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Hexyn-3-ol: ACTIVE
Applications
Uses1-Hexyn-3-ol may be used in the synthesis of racemic 3-hydroxy-2-hexanone. It may also be used in the preparation of 1,2,3-triazoles.
UsesCorrosion inhibitor against mineral acids, hightemperature oil-well-acidizing inhibitor.
General Description1-Hexyn-3-ol is a terminal propargylic alcohol. It undergoes microwave-accelerated coupling-isomerization reaction (MACIR) with (hetero)aryl halides to afford the corresponding enone.
Upstream & downstream products
Downstream products
Related reactions
28 records
Compound notes
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