(4,4-diethoxybutyl)dimethylamine

• ChemBase ID: 142100
• Molecular Formular: C10H23NO2
• Molecular Mass: 189.29512
• Monoisotopic Mass: 189.17287898
• SMILES: CCOC(CCCN(C)C)OCC
• Canonical SMILES: CCOC(OCC)CCCN(C)C
• InChI: InChI=1S/C10H23NO2/c1-5-12-10(13-6-2)8-7-9-11(3)4/h10H,5-9H2,1-4H3
• InChIKey: QKXMWBLNSPNBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,4-diethoxybutyl)dimethylamine
• IUPAC Traditional name: (4,4-diethoxybutyl)dimethylamine
• Synonyms: 4,4-Diethoxy-N,N-dimethyl-1-butanamine; 1-(N,N-Dimethylamino)-4,4-diethoxybutane; 4,4-Diethoxy-N,N-dimethylbutanamine; 4,4-Diethoxy-N,N-dimethylbutylamine; 4-Dimethylaminobutanal diethyl acetal; N,N-Dimethyl-4-aminobutanal diethyl acetal; 4,4-Diethoxy-N,N-dimethyl-1-butanamine; (4,4-Diethoxy-butyl)-dimethyl-amine; 4,4-Diethoxy-N,N-dimethyl-1-butylamine; 4-Dimethylaminobutyraldehyde diethyl acetal; 4-N,N-二甲胺基丁醛缩二乙醇; 4,4-二乙氧基-N,N-二甲基-丁胺; 4-二甲氨基丁醛二乙基缩醛

Database IDs

• CAS Number: 1116-77-4
• MDL Number: MFCD00671479
• PubChem SID: 162236331; 24883505
• PubChem CID: 547078

CALCULATED PROPERTIES

• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9505863
• LogD (pH = 7.4): -0.8683217
• Log P: 1.4843334
• Molar Refractivity: 55.9303 cm^3
• Polarizability: 22.057634 Å^3

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C; 70°C(158°F)
• Density: 0.844 g/mL at 25 °C(lit.); 0.845
• Refractive Index: 1.4210; n20/D 1.421(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H23NO2

DETAILS

Sigma Aldrich - 647055

Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Fischer indole reactions1