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2-Methylpentan-2,4-diol
HEXYLENE GLYCOL · MPD · 2-METHYLPENTANE-2,4-DIOL · 4-MPD · 3-METHYL-2,4-PENTANEDIOL · 2-Methyl-2，4-pentadiol · Diolane · Hexalene glycol
Identifikatoren & physikalische Daten
| CAS No. | 107-41-5 |
|---|---|
| Summenformel | C6H14O2 |
| Durchschnittliche Molmasse | 118,17 g/mol |
| Monoisotopische Masse | 118,09937969 g/mol |
| SMILES | CC(O)CC(C)(C)O |
| InChIKey | SVTBMSDMJJWYQN-UHFFFAOYSA-N |
| PubChem CID | 7870 |
| ChEMBL | CHEMBL2104293 |
| ChEBI | CHEBI:62995 |
| EC No. | 203-489-0 |
| DTXSID | DTXSID5021885 |
| Lokaler Name | 2-Methylpentan-2,4-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 68 |
| LogP (Verteilungskoeffizient) | 0.58 |
| Geruch | Mild sweetishATMOSPHERES ESSENTIALLY SATURATED AT ROOM TEMP ARE DETECTABLE BY ODOR...Mild, sweetish odor |
| Dichte | 0.923 at 68 °F (USCG, 1999) - Less dense than waterwill float0.923 g/cu cm at 15 °CBulk density 7.69 lb/galDensity = 0.92109 at 20 °C0.9181 at 25 °CRelative density (water = 1): 0.920.925 g/mL at 25 °C (lit.) |
| Viscosity | 34 cP at 20 °C |
| Color/Form | LiquidColorless liquid |
| Löslichkeit | Miscible (NIOSH, 2024)Miscible with waterSoluble in alcohol, ether, lower aliphatic hydrocarbonsSoluble in ethanol, ethyl etherslightly soluble in carbon tetrachlorideMiscible with fatty acidsSolubility in water: miscibleH2O: 1 M at 20 °C, clear, colorless |
| Flammpunkt | 200 °F (USCG, 1999)93 °C, closed cup93 degree C (closed cup)205 °F (96 °C) (Open cup)96 °C o.c.209 °F201 °F |
| Siedepunkt | 387 °F at 760 mmHg (USCG, 1999)198 °C at 760 mm Hg388 °F197.1 °C @760 [mm Hg]197 °C (lit.) |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Schmelzpunkt | -58 °F (USCG, 1999)Freezing point = -50 °C (glass or vitreous condition)Heat of fusion at melting point = 1.48X10+7 J/kmol-58 °F (sets to glass)-40 °C (lit.) |
| Dampfdichte | Relative vapor density (air = 1): 4.14.1 (vs air) |
| Geruchsschwelle | Odor Threshold Low: 3.93 [ppm]Odor threshold of 3.93 reported |
| Dampfdruck | 0.02 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.427(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Slightly Viscous Liquid |
| pKa (Säurekonstante) | 15.10±0.29(Predicted) |
| Farbe | Clear |
| pH | 6-8 (25℃, 1M in H2O) |
| Geruch | Ammonia-like. |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1-9.9%(V) |
| Spezifische Wärmekapazität | Cp(liquid): 2.84 J/(g·K), at 25℃ |
| Merck | 14,4710 |
| BRN | 1098298 |
| Henry-Konstante | 2.5×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| Dielektrizitätskonstante | 24.399999999999999 |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong acids, strong reducing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | SURFACTANT - EMULSIFYINGSOLVENTSKIN CONDITIONINGPERFUMINGSURFACTANT - CLEANSING |
| InChI | 1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 |
| InChIKey | SVTBMSDMJJWYQN-UHFFFAOYSA-N |
| SMILES | CC(O)CC(C)(C)O |
| LogP (Verteilungskoeffizient) | 0 at 20℃ |
| CAS Datenbank | 107-41-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4-Pentanediol, 2-methyl-(107-41-5) |
| EPA chemische Informationen | Hexylene glycol (107-41-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315: Causes skin irritation [Warning Skin corrosion/irritation]H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 5235) of reports. |
|---|---|
| Regulatorische Informationen | Chemical: 2,4-Pentanediol, 2-methyl-Chemical: C.I. Acid Red 2992,4-Pentanediol, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4-Pentanediol, 2-methyl- 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: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14212Hexylene glycol: Does not have an individual approval but may be used under an appropriate group standardC.I. Acid Red 299: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Brandgefahren | Combustible. Above 96 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | Combustible.Combustile when exposed to heat or flame. |
| Gesundheitsgefahren | Irritation of eyes, nose and throatheadache, dizziness, and nausea. (USCG, 1999) |
| Gefahrenübersicht | At 1000 ppm for 5 minutes, human subjects complain of eye, throat, and respiratory irritation. Oral dosing causes central nervous system depression in experimental animals. Limited animal and human data suggesting a potential for skin sensitization were insufficient to support a DSEN notation. [ACGIH] Allergic contact dermatitis may occur[Reference #1] A skin, eye, and respiratory tract irritant[ICSC] |
| Reaktive Gruppe | Alcohols and Polyols |
| EG-Einstufung |
Anwendungen & Verwendung
Verwenden
(^+)-2-Methyl-2,4-pentanediol is used to control the flow properties of industrial products such as paints, coatings, cleansers, solvents, and hydraulic fluids. It acts as a thickening agent in cosmetic products. It serves as a coupling agent and an additive to hydraulic fluids, inks and cement. It is also employed as a blood volume expander. Further, it is used as a solvent for cleaning and colorant products. In addition to this, it is used in laboratory studies as a precipitant and cryoprotectant in protein crystallography.