Grundinformationen
- Standard-SMILES
CC(C)(O)CCC(C)(C)O- InChIKey
ZWNMRZQYWRLGMM-UHFFFAOYSA-N- Summenformel
- C8H18O2
- Durchschnittliche Molmasse
- 146,23 g/mol
- Monoisotopische Masse
- 146,13067981
Namen und Bezeichner
- Bevorzugter Name
- 2,5-Dimethyl-2,5-hexanediol
- IUPAC
- 2,5-dimethylhexane-2,5-diol
- Lokaler Name
- 2,5-Dimethylhexan-2,5-diol
- Englischer Name
- 2,5-Dimethyl-2,5-hexanediol
- Summenformel
- C8H18O2
- Molmasse
- 146.23
Namen und Synonyme
2,5-DIMETHYL-2,5-HEXANEDIOL110-03-22,5-Dimethylhexane-2,5-diol2,5-Hexanediol, 2,5-dimethyl-Dimethylhexanediol2,5-DIHYDROXY-2,5-DIMETHYLHEXANEDTXSID0026830UNII-3PNB2S8721HSDB 5395NSC 5595NSC-5595EINECS 203-731-5
Weitere Namen anzeigen
1,1,4,4-Tetramethyl-1,4-butanediolnsc55955-hexanediol-2,5-hexanedioLDiMethyl-2,5-hexan2,5-Dimethyl-2,5-hex
AI3-20685DTXCID1068302,5-DIMETHYL-2,5-HEXANEDIOL [HSDB]EC 203-731-5RefChem:829362,5Dimethylhexane2,5diol2,5Hexanediol, 2,5dimethyl1,1,4,4Tetramethyl1,4butanediol
Datenbank-Bezeichner
- CAS
110-03-2- PubChem CID
- 8031
- DTXSID
DTXSID0026830- ChEMBL
CHEMBL1476371- UNII
- 3PNB2S8721
- EC Number
- 203-731-5
- Nikkaji
- J126.489C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 40,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 91
Experimentelle und physikochemische Eigenschaften
Density0.898 G/ML @ 20 °C
Color/Form
PRISMS FROM ETHYL ACETATE, FLAKES FROM PETROLEUM ETHER
WHITE CRYSTALS
Solubility
SOL IN WATER; VERY SOL IN ALCOHOL, HOT BENZENE, CHLOROFORM
SOL IN ACETONE; INSOL IN CARBON TETRACHLORIDE, KEROSENE
Boiling Point118 °C @ 15 MM HG
Melting Point92 °C
Physical Description
Large Crystals; CBI
White solid; [HSDB] Crystalline flakes; [MSDSonline]
Kovats Retention Index916
Physikochemische Eigenschaften
- Schmelzpunkt
- 86 · 86-90 °C (lit.)
- Siedepunkt
- 214 · 214-215 °C (lit.)
- Dichte
- 0 · 0,898 g/cm3
- Dampfdruck
- 0.18 Pa · 0.18Pa at 20℃
- Brechungsindex
- 1.4429 · 1.4429 (estimate)
- Flammpunkt
- 126 °C · 126 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- Crystalline Flakes
- pka
- 15.07 · 15.07±0.29(Predicted)
- Farbe
- White
- Geruch (Odor)
- mild camphor
- Wasserlöslichkeit
- SOLUBLE
- BRN
- 1361437 · 1361437
- Henry's Law Constant
- 1.4 · 1.4×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- InChI
- 1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3
- InChIKey
- ZWNMRZQYWRLGMM-UHFFFAOYSA-N
- SMILES
- CC(C)(O)CCC(C)(C)O
- LogP
- 0.21 at · 0.21 at 23℃
- CAS Datenbank
- 110 · 110-03-2(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · 2,5-Hexanediol, 2,5-dimethyl-(110-03-2)
- EPA chemische Informationen
- 2 · 2,5-Hexanediol, 2,5-dimethyl- (110-03-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H315 (16.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (78.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 133 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 2,5-Hexanediol, 2,5-dimethyl-
2,5-Hexanediol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Hexanediol, 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: Active Update: 04-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/14263
2,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (16.5%)；Eye Dam. 1 (78.9%)
Regulatorische Informationen
Regulatory Information
Chemical: 2,5-Hexanediol, 2,5-dimethyl-
2,5-Hexanediol, 2,5-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,5-Hexanediol, 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: Active Update: 04-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/14263
2,5-Dimethyl-2,5-hexanediol: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29053980
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
- Giftige Stoffe Daten
- 110-03-2(Hazardous Substances Data)
- Hazard Classifications
- Eye Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
Uses
Used as a chemical intermediate; [HSDB]
CHEMICAL INTERMEDIATE
U.S. Production2023: 400,000 - <550,000 lb；2022: 850,000 - <1,000,000 lb；2021: 1,000,000 - <2,500,000 lb；2020: 250,000 - <400,000 lb
Industry UsesCatalyst；Intermediate；CBI
Methods of ManufacturingPROBABLY BY REDUCTION OF 2,5-DIMETHYL-3-HEXYNE-2,5-DIOL IN THE PRESENCE OF A PALLADIUM OR PLATINUM CATALYST
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing；Plastics Product Manufacturing；CBI
2,5-Hexanediol, 2,5-dimethyl-: ACTIVE
Anwendungen
Verwenden2,5-Dimethyl-2,5-hexanediol was used in the synthesis of six- and seven-membered heterocyclic boron compounds containing intramolecular N-B bond.
Darstellung
synthetischeThe raw materials 2,5-Dimethyl-3-hexyne-2,5-diol (37.4 g, 263 mmol), ethyl acetate (60 mL), and Pd/C catalyst (0.285 g, 2.63 mmol, 1 mol %) were added to an autoclave. The hydrogen gas was slowly added to 10 bar. When the hydrogenation reaction was performed for 12 hours and then removed the hydrogen gas. Finally, 2,5-Dimethyl-2,5-hexanediol is obtained by purification.
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