3,3-Dimethylbutan-1-ol

3,3-Dimethyl-1-butanol

HCID 12233CAS 26401-20-7

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Grundinformationen

Standard-SMILES: CC(C)(C)CCO
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
Summenformel: C6H14O
Durchschnittliche Molmasse: 102,17 g/mol
Monoisotopische Masse: 102,10446507

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: 3,3-Dimethyl-1-butanol
IUPAC: 3,3-dimethylbutan-1-ol
Lokaler Name: 3,3-Dimethylbutan-1-ol
Englischer Name: 3,3-Dimethyl-1-butanol
Summenformel: C6H14O
Molmasse: 102.17

Namen und Synonyme

3,3-DIMETHYL-1-BUTANOL3,3-Dimethylbutan-1-ol624-95-31-Butanol, 3,3-dimethyl-DTXSID3060796543OYD666TNSC-54158RefChem:485455DTXCID0043347210-872-63,3-DimethylbutanolNeohexanol

Weitere Namen anzeigen

3,3-dimethyl-1-butanoDimethylbutanolNeotame Impurity 2Neohexanol|||DMB|||DMB

MFCD000029283,3-Dimethyl-butan-1-olC6H14OCHEMBL2502926401-20-7tert-Hexanoltert-HEXYL ALCOHOLEINECS 210-872-6

Datenbank-Bezeichner

CAS: 26401-20-7、624-95-3
PubChem CID: 12233
DTXSID: DTXSID3060796
ChEMBL: CHEMBL25029
UNII: 543OYD666T
EC Number: 210-872-6
Nikkaji: J94.875F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 42,6

Experimentelle und physikochemische Eigenschaften

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

LogP1.57

Physical DescriptionColorless liquid with an odor like alcohol; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 60 °C · −60 °C(lit.)
Siedepunkt: 143 °C · 143 °C(lit.)
Dichte: 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.414(lit.)
Flammpunkt: 118 °F · 118 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: clear liquid
pka: 15.17 · 15.17±0.10(Predicted)
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1731466 · 1731466
Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
SMILES: CC(C)(C)CCO
CAS Datenbank: 624 · 624-95-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Butanol, 3,3-dimethyl-(624-95-3)
EPA chemische Informationen: 3 · 3,3-Dimethyl-1-butanol (624-95-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummaryAcute inhalation of 270 mg/m3 causes cough in humans; Causes tetany and dyspnea in intraperitoneal lethal-dose studies of rats; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 2-Methyl-1 butanol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10
safety_code: 23-24/25-23/24/25
hazard_class: 3.2
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1-Butanol, 3,3-dimethyl-: ACTIVE

Anwendungen

Verwenden3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.