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114389-69-4 molecular structure
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acetic acid; dipropylamine

ChemBase ID: 157947
Molecular Formular: C8H19NO2
Molecular Mass: 161.24196
Monoisotopic Mass: 161.14157885
SMILES and InChIs

SMILES:
CCCNCCC.CC(=O)O
Canonical SMILES:
CC(=O)O.CCCNCCC
InChI:
InChI=1S/C6H15N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h7H,3-6H2,1-2H3;1H3,(H,3,4)
InChIKey:
LKDMDHMCNGRIAS-UHFFFAOYSA-N

Cite this record

CBID:157947 http://www.chembase.cn/molecule-157947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
acetic acid; dipropylamine
IUPAC Traditional name
acetic acid; dipropylamine
Synonyms
Dipropylammonium acetate solution
Dipropylamine acetate salt solution
乙酸二正丙基铵 溶液
二丙胺 乙酸盐 溶液
CAS Number
114389-69-4
MDL Number
MFCD03093617
Beilstein Number
7937734
PubChem SID
162252083
24889273
PubChem CID
16218734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
89789 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6721437  LogD (pH = 7.4) -1.4326271 
Log P 1.5657822  Molar Refractivity 33.2386 cm3
Polarizability 13.342089 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Grade
for ion pair chromatography expand Show data source
Quality
ampule expand Show data source
Linear Formula
(CH3CH2CH2)2NH · CH3COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 89789 external link
Packaging
concentrate (~0.33 M) in ampules for 6x1L 0.005 M ready-to-use solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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