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72447-43-9 molecular structure
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dodecanedioic acid diamine

ChemBase ID: 147165
Molecular Formular: C12H28N2O4
Molecular Mass: 264.36172
Monoisotopic Mass: 264.20490739
SMILES and InChIs

SMILES:
C(CCCCCC(=O)O)CCCCC(=O)O.N.N
Canonical SMILES:
OC(=O)CCCCCCCCCCC(=O)O.N.N
InChI:
InChI=1S/C12H22O4.2H3N/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;;/h1-10H2,(H,13,14)(H,15,16);2*1H3
InChIKey:
GPEVMRFAFMVKHK-UHFFFAOYSA-N

Cite this record

CBID:147165 http://www.chembase.cn/molecule-147165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dodecanedioic acid diamine
IUPAC Traditional name
dodecanedioic acid diamine
Synonyms
1,10-Decanedicarboxylic acid diammonium salt
Ammonium dodecanedioate dibasic
Decane-1,10-dicarboxylic acid diammonium salt
Dodecanedioic acid diammonium salt
Dodecanedioic acid diammonium salt
Ammonium dodecanedioate dibasic
1,10-癸二酸 二铵盐
十二双酸铵 二元
癸烷-1,10-二羧酸 二铵盐
十二烷二酸 二铵盐
十二烷二酸 二铵盐
十二烷二酸二元铵
CAS Number
72447-43-9
MDL Number
MFCD00075116
Beilstein Number
9444826
PubChem SID
24867607
162241356
24860516
PubChem CID
71311262

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71311262 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6509895  H Acceptors
H Donor LogD (pH = 5.5) 1.8464553 
LogD (pH = 7.4) -1.6718148  Log P 3.1580663 
Molar Refractivity 60.345 cm3 Polarizability 23.89632 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~167 °C (dec.) expand Show data source
170 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95.0% (T) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
NH4OOC(CH2)10COONH4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338079 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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