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1116-77-4 molecular structure
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(4,4-diethoxybutyl)dimethylamine

ChemBase ID: 142100
Molecular Formular: C10H23NO2
Molecular Mass: 189.29512
Monoisotopic Mass: 189.17287898
SMILES and InChIs

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

Cite this record

CBID:142100 http://www.chembase.cn/molecule-142100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1116-77-4
MDL Number
MFCD00671479
PubChem SID
162236331
24883505
PubChem CID
547078

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 21.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -1.9505863 
LogD (pH = 7.4) -0.8683217  Log P 1.4843334 
Molar Refractivity 55.9303 cm3 Polarizability 22.057634 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
156.2 °F expand Show data source
69 °C expand Show data source
70°C(158°F) expand Show data source
Density
0.844 g/mL at 25 °C(lit.) expand Show data source
0.845 expand Show data source
Refractive Index
1.4210 expand Show data source
n20/D 1.421(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H318 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C10H23NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647055 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Fischer indole reactions1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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