3,5-Dimethyl-1-hexyn-3-ol
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Basic information
- CAS
107-54-0- Standard SMILES
C#CC(C)(O)CC(C)C- InChIKey
NECRQCBKTGZNMH-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Names & identifiers
- Preferred name
- 3,5-Dimethyl-1-hexyn-3-ol
- IUPAC
- 3,5-dimethylhex-1-yn-3-ol
- English name
- 3,5-Dimethyl-1-hexyn-3-ol
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
3,5-Dimethyl-1-hexyn-3-ol3,5-Dimethylhex-1-yn-3-ol107-54-0SurfynolSurfynol 611-HEXYN-3-OL, 3,5-DIMETHYL-Surfynol (VAN)dimethylhexynolDTXSID6041472dimethyl hexynolQ988C9BDWKHexynol, dimethyl-
Show more names
UNII:Q988C9BDWK3,5-Dimethyl-1-hexyn-3-3,5-dimethyl-1-hexyn-3-o3,5-dimethyl-1-hexyl-3-ol
NSC 978NSC-978EINECS 203-500-93,5-dimethylhexyn-3-olAI3-23126DTXCID4021472EC 203-500-9RefChem:486943
Database identifiers
- CAS
107-54-0、1321-33-1- PubChem CID
- 61018
- DTXSID
DTXSID6041472- ChEMBL
CHEMBL3184632- UNII
- Q988C9BDWK
- EC Number
- 203-500-9、953-042-5
- Nikkaji
- J35.170I
Properties
Computed structural propertiesFilling in
- XLogP
- 1.6
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 129
Experimental & physicochemical properties
Food Contact Substances
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- -39 °C · -39°C (estimate)
- Boiling point
- 150 °C · 150 °C
- Density
- 0.86 · 0.86
- vapor density
- 4.34 · 4.34 (vs air)
- vapor pressure
- 4.5 mm · 4.5 mm Hg ( 20 °C)
- refractive index
- 1.44 · 1.44
- Flash point
- 57 °C · 57 °C
- storage temp.
- Flammables area
- solubility
- soluble in Chloroform, Ethyl Acetate
- form
- clear liquid
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
This chemical does not meet GHS hazard criteria for 21.8% (42 of 193) of reports.
Danger
H226 (77.7%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 193 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: 1-Hexyn-3-ol, 3,5-dimethyl-
1-Hexyn-3-ol, 3,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Hexyn-3-ol, 3,5-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 04-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11452
1-Hexyn-3-ol, 3,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Flam. Liq. 3 (77.7%)
Acute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesViscosity modifiers
General Manufacturing Information
Wholesale and Retail Trade
1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE
Applications
Uses3,5-Dimethyl-1-hexyn-3-ol may be used to synthesize:3,5-Dimethyl-1-phenyl-1-hexen-3-ol via one-pot palladium-mediated hydrostannylation/Stille cross-coupling.3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.
General DescriptionBimolecular rate constant for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol has been been measured using the relative rate technique. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated.
Upstream & downstream products
Upstream raw materials
Related reactions
27 records
Compound notes
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