Isobutanol
ISOBUTANOL · IBA · ISOBUTYL ALCOHOL · 2-METHYLPROPAN-1-OL · i-Butanol · 2-Methyl propanol · 1-propanol,2-methyl- · isobutano
Identifikatoren & physikalische Daten
| CAS No. | 78-83-1 |
|---|---|
| Summenformel | C4H10O |
| Durchschnittliche Molmasse | 74,12 g/mol |
| Monoisotopische Masse | 74,07316494 g/mol |
| SMILES | CC(C)CO |
| InChIKey | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
| PubChem CID | 6560 |
| ChEMBL | CHEMBL269630 |
| ChEBI | CHEBI:46645 |
| EC No. | 201-148-0 |
| DTXSID | DTXSID0021759 |
| Lokaler Name | Isobutanol |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 5 |
| Formalladung | 0 |
| Komplexität | 17,6 |
| Stoffklassen | Flammable agents - 3rd degree |
| Lipide | Fatty Acyls [FA] -> Fatty alcohols [FA05] |
| Solvents | Solvents -> Alcohols (<C12) |
| Kosmetika | Cosmetics ingredient -> Fragrance |
| SpringerMaterials Properties | Acentric factor |
| Duftstoffe | Fragrance Ingredient (Isobutyl alcohol) -> IFRA transparency List |
| Pestizide | Pesticide -> EPA IRIS |
| LogP (Verteilungskoeffizient) | log Kow = 0.760.8 |
| Geruch | Sweet, musty odorOdor like that of amyl alcohol, but weakerPenetrating, wine-like, disagreeable odorSuffocating odor of fusel oilSlightly suffocatingnonresidual alcoholic |
| Geschmack | Sweet whiskey taste |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.802 at 68 °F (USCG, 1999) - Less dense than waterwill float0.8018 g/cu cm at 24 °CLiquid heat capacity: 0.554 BTU/lb-F at 70 °FLiquid thermal conductivity: 0.911 Btu-inch/hr-sq ft-F at 75 °FSaturated vapor density: 0.00218 lb/cu ft at 70 °FIdeal gas heat capacity: 0.392 BTU/lb-F at 75 °FRelative density (water = 1): 0.800.799-0.8010.803 g/mL at 25 °C (lit.) |
| Schmelzpunkt | -108 °C (lit.) |
| Siedepunkt | 108 °C (lit.) 108 °C |
| Dampfdichte | 2.55 (vs air) |
| Dampfdruck | 8 mm Hg ( 20 °C) |
| Brechungsindex | n20/D 1.396(lit.) |
| FEMA | 2179 | ISOBUTYL ALCOHOL |
| Flammpunkt | 82 °F |
| Lagerbedingungen | Store at +5°C to +30°C. |
| Löslichkeit | water: miscible70g/L at 20°Cmiscible with alcohol and oils.95 g/L (20 ºC) |
| pKa (Säurekonstante) | >14 (Schwarzenbach et al., 1993) |
| Aggregatzustand | Solid |
| Farbe | APHA: ≤10 |
| Geruch | Slightly suffocatingnonresidual alcoholi |
| pH | 7 (80g/l, H2O, 20℃) |
| Explosionsgrenze | 1.5-12%(V) |
| Geruchsschwelle | 0.011ppm |
| Biologische Quelle | synthetic |
| Geruchsart | ethereal |
| Spezifische Wärmekapazität | Cp(liquid): 2.45 J/(g·K), at 25℃ |
| JECFA Number | 251 |
| Merck | 14,5131 |
| BRN | 1730878 |
| Henry-Konstante | 20.0 at 30.00 °C, 72.2 at 50.00 °C, 133 at 60.00 °C, 216 at 70.00 °C, 330 at 80.00 °C (headspace- GC, Hovorka et al., 2002) |
| Dielektrizitätskonstante | 31.7(-80℃) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents, aluminium. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 |
| InChIKey | ZXEKIIBDNHEJCQ-UHFFFAOYSA-N |
| SMILES | CC(C)CO |
| LogP (Verteilungskoeffizient) | 1 at 25℃ |
| Oberflächenspannung | 22.92mN/m at 293.15K |
| CAS Datenbank | 78-83-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Propanol, 2-methyl-(78-83-1) |
| EPA chemische Informationen | Isobutanol (78-83-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 3818) of reports.H226 (99.7%): Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Regulatorische Informationen | Chemical: 1-Propanol, 2-methyl-Hazard Traits - NeurotoxicityRegulation (EC) No 1831/2003 (amended)1-Propanol, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Propanol, 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: 14-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/150921-Propanol, 2-methyl-: HSNO Approval: HSR001097 Approved with controls |
| Weitere Sicherheitsinformationen | IMAP assessments - 1-Propanol, 2-methyl-: Human health tier II assessment |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.Flammable. Above 28 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | Flammable in the presence of a source of ignition when the temperature is above the flash point. Keep away from heat/sparks/open flame/ hot surface. No smoking.Dangerous fire hazard when exposed to heat or flame. |
| Gesundheitsgefahren | Contact with eyes is extremely irritating and may cause burns. Breathing vapors will be irritating to the nose and throat. In high concentrations, may cause nausea, dizziness, headache, and stupor. (USCG, 1999)· May cause toxic effects if inhaled or absorbed through skin. |
Anwendungen & Verwendung
Beschreibung
Isobutyl alcohol has a disagreeable odor. May be prepared from isobutylene; by reduction of isobutyraldehyde with sodium amalgam or in the presence of a catalyst; by fermentation of isobutyraldehyde; isolated during fermentation of carbohydrates.
Occurrence
Reported found in the essential oils of Java citronella, tea, Eucalyptus amygdalina. Also reported in apple and currant aromas; in apricots, banana, sweet cherry, orange, grapefruit and tangerine juice, berries, guava, grapes, melon, papaya, pear, pineapple, leek, peas, rutabaga, tomato, ginger, spearmint oil, vinegar, breads, cheeses, milk, fish oil, meats, hop oil, beer, cognac, rum, whiskies, sherry, cider, grape wines, cocoa, tea, coffee, nuts, oats, soybean, avocado, olive, passion fruit, plum, beans, mango, starfruit, bantu beer, plum brandy, tamarind, fig, cardamom, gin, quince, radish, prickly pear, litchi, sukiyaki, lovage leaf, buckwheat, sweet corn, laurel, malt, wort, elderberry juice, dried bonito, krill, kiwifruit, loquat, fruit brandies and wines, endive, shrimp, truffle, red currants, Roman chamomile oil and other sources.
Verwenden
2-Methyl-1-propanol (Isobutyl alcohol) may be used to prepare the isobutyl alcohol-benzene solution for use in the quantification of inorganic phosphates. It may be used for the estimation of phosphate (inorganic phosphorous) by a colorimetric method.
Herstellung & Synthese
synthetische
From isobutylene; by reduction of isobutyraldehyde with sodium amalgam or in the presence of a catalyst; by fermentation of isobutyraldehyde; isolated during fermentation of carbohydrates