Basic information
- Standard SMILES
CC(C)(O)C#CC(C)(C)O- InChIKey
IHJUECRFYCQBMW-UHFFFAOYSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Names & identifiers
- Preferred name
- 2,5-Dimethyl-3-hexyne-2,5-diol
- IUPAC
- 2,5-dimethylhex-3-yne-2,5-diol
- English name
- 2,5-Dimethyl-3-hexyne-2,5-diol
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
2,5-DIMETHYL-3-HEXYNE-2,5-DIOL142-30-33-Hexyne-2,5-diol, 2,5-dimethyl-DimethylhexynediolKemitracin-50TetramethylbutynediolOlfine YAcetylenepinacolTetramethyl-2-butynediol2,5-Dimethylhexyne-2,5-diolNSC 117261DTXSID2027096
Show more names
HD-M2,5-dimethylhex-3-yne-2,5-diolDIMETHYL HEXYNEDIOLd43D 43olfineyHexadiindiol
HSDB 5639EINECS 205-533-42,5-DIHYDROXY-2,5-DIMETHYL-3-HEXYNENSC-117261AI3-1450022RR53U71WKEMITRACIN 50DTXCID807096
Database identifiers
- CAS
142-30-3- PubChem CID
- 8883
- DTXSID
DTXSID2027096- ChEMBL
CHEMBL3188902- UNII
- 22RR53U71W
- EC Number
- 205-533-4
- Nikkaji
- J35.173C
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Other Organic Compounds
Density0.949 @ 20 °C/20 °C
Color/FormWHITE CRYSTALS
Solubility
SOL IN WATER; VERY SOL IN ALCOHOL, ETHER, ACETONE; VERY SOL IN BENZENE; SOL IN CHLOROFORM
SLIGHTLY SOL IN CARBON TETRACHLORIDE, NAPHTHA; VERY SOL IN ETHYL ACETATE
Boiling Point205 °C @ 759 MM HG
Melting Point95 °C
Vapor Pressure0.00981 [mmHg]
Physical Description
Large Crystals
White solid; [HSDB] Tan or off-white crystalline solid; [MSDSonline]
Physicochemical properties
- Melting point
- 90 · 90-94 °C (lit.)
- Boiling point
- 121 · 121-123 °C/7 mmHg (lit.)
- Density
- 0 · 0,949 g/cm3
- vapor pressure
- 0.025 hPa · 0.025 hPa (40.3 °C)
- refractive index
- 1.4179 · 1.4179 (estimate)
- Flash point
- 102 °C · 102°C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 240 g/l · 240g/l
- pka
- 12.91 · 12.91±0.29(Predicted)
- form
- Crystalline Flakes or Powder
- color
- White to light yellow
- Water Solubility
- 240 g/L · 240 g/L (20 ºC)
- BRN
- 969835 · 969835
- InChI
- 1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
- InChIKey
- IHJUECRFYCQBMW-UHFFFAOYSA-N
- SMILES
- CC(C)(O)C#CC(C)(C)O
- LogP
- 0.81 at · 0.81 at 25℃
- CAS DataBase Reference
- 142 · 142-30-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 22 RR53U71W · 22RR53U71W
- NIST Chemistry Reference
- 3 · 3-Hexyne-2,5-diol, 2,5-dimethyl-(142-30-3)
- EPA Substance Registry System
- 3 · 3-Hexyne-2,5-diol, 2,5-dimethyl- (142-30-3)
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 8 · GHS08,GHS07
- Signal word
- Danger
- Hazard statements
- 317 · H317-H334
- Precautionary statements
- 280 g-P302+P352a-P321-P333+P313-P501a-P272-P302+P352+P333+P313+P363-P501-P261-P280-P342+P311 · P280g-P302+P352a-P321-P333+P313-P501a-P272-P302+P352+P333+P313+P363-P501-P261-P280-P342+P311
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn
- Risk Statements
- 42 · 42/43
- Safety Statements
- 7 · 7-36-24/25
- WGK Germany
- 3 · 3
- RTECS
- 176000 · MR0176000
- TSCA
- TSCA listed
- HS Code
- 29053980 · 29053980
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- Hazardous Substances Data
- 142 · 142-30-3(Hazardous Substances Data)
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
Danger
H317 (39.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 175 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Hexyne-2,5-diol, 2,5-dimethyl-
3-Hexyne-2,5-diol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Hexyne-2,5-diol, 2,5-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)
SP - indicates a substance that is identified in a proposed Significant New Use Rule.
Status: Cease Manufacture Update: 05-08-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11608
2,5-Dimethyl-3-hexyne-2,5-diol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; May cause skin sensitization; [MSDSonline - Alfa Aesar]
Hazard Classes and CategoriesSkin Sens. 1 (39.4%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MR0176000
- hs_code
- 29053980
- risk_code
- 42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS08,GHS07
- hazard_code
- Xn
- safety_code
- 7-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317-H334
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P280g-P302+P352a-P321-P333+P313-P501a-P272-P302+P352+P333+P313+P363-P501-P261-P280-P342+P311
- Hazardous Substances Data
- 142-30-3(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
Uses
Used as a wire-drawing lubricant, antifoaming agent, coupling agent in resin coatings, and a chemical intermediate for fragrances and peroxide catalysts; [HSDB]
Painting (Pigments, Binders, and Biocides) [Category: Paint]
WIRE-DRAWING LUBRICANT; ANTIFOAMING AGENT; COUPLING AGENT IN RESIN COATINGS; CHEMICAL INTERMEDIATE
CHEM INT FOR FRAGRANCES & PEROXIDE CATALYSTS
SURFACE-ACTIVE AGENT & METAL TREATING CHEM-POSSIBLE USES
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 50,000 - <250,000 lb
(1979) No Data
(1981) No Data
Industry UsesIntermediate
Methods of ManufacturingREACTION OF ACETONE WITH ACETYLENE IN THE PRESENCE OF POTASSIUM HYDROXIDE
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
3-Hexyne-2,5-diol, 2,5-dimethyl-: ACTIVE
Applications
Description2,5-Dimethyl-3-hexyne-2,5-diol is a white to yellowish powder or agglomerated alkyne compound commonly used in the manufacture of chemical products and preparations. It is used as a chemical intermediate in spices and peroxide catalysts, and as a drawing lubricant, defoamer, and coupling agent in resin coatings. In addition, it can also be applied as surfactant component and electroplating auxiliary.
UsesEthoxylated acetylene-based diols are highly effective as surfactants and used in many applications.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
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Alfa Chemistry1-516-6625404 · [email protected]
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Related reactions
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