3,5-Dimethyl-1-hexyn-3-ol (HCID 61018)

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 properties

XLogP: 1.6
Topological polar surface area: 20.2 Å²
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 · 2 items

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 · 150-151 °C (lit.)
Density: 0.859 g/mL · 0.859 g/mL at 25 °C (lit.)
vapor density: 4.34 · 4.34 (vs air)
vapor pressure: 4.5 mm · 4.5 mm Hg ( 20 °C)
refractive index: 20 · n20/D 1.434(lit.)
Flash point: 112 °F · 112 °F
storage temp.: Flammables area
solubility: soluble in Chloroform, Ethyl Acetate
form: clear liquid
pka: 13.34 · 13.34±0.29(Predicted)
Specific Gravity: 0.854 · 0.854 (20/4℃)
color: Colorless to Light yellow to Light orange
Odor: camphor-like odor
Water Solubility: 11.6 g/L · 11.6g/L at 20℃
InChI: 1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
InChIKey: NECRQCBKTGZNMH-UHFFFAOYSA-N
SMILES: CC(C)CC(C)(O)C#C
LogP: 1.85 · 1.85
CAS DataBase Reference: 107 · 107-54-0(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances: 3 · 3,5-DIMETHYL-1-HEXYN-3-OL
FDA 21 CFR: 175.3 · 175.300; 175.320
EWG's Food Scores: 1 · 1
FDA UNII: 988 C9BDWK · Q988C9BDWK
EPA Substance Registry System: 3 · 3,5-Dimethyl-1-hexyn-3-ol (107-54-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301+H311+H331-H319
Precautionary statements: 210 · P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 10 · 10-23/24/25-36
Safety Statements: 16 · 16-26-36/37/39-45
RIDADR: 1986 · UN 1986 3/PG 3
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29052900 · 29052900
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3
REACH Registrations: Active
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

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 · 4 items

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 · 2 items

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: UN 1986 3/PG 3
hs_code: 29052900
risk_code: 10-23/24/25-36
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: T
safety_code: 16-26-36/37/39-45
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H301+H311+H331-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
REACH Registrations: Active
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Flam. Liq. 3
Precautionary statements: P210-P280-P301+P310-P303+P361+P353-P304+P340+P311-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 50,000 - <250,000 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesViscosity modifiers

General Manufacturing Information · 2 items

Wholesale and Retail Trade

1-Hexyn-3-ol, 3,5-dimethyl-: ACTIVE

Applications · 2 items

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.