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15163-30-1 molecular structure
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4-(dodecyldimethylazaniumyl)butanoate

ChemBase ID: 154115
Molecular Formular: C18H37NO2
Molecular Mass: 299.49188
Monoisotopic Mass: 299.28242943
SMILES and InChIs

SMILES:
CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
Canonical SMILES:
CCCCCCCCCCCC[N+](CCCC(=O)[O-])(C)C
InChI:
InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3
InChIKey:
ZFVNBVQBIZJUEY-UHFFFAOYSA-N

Cite this record

CBID:154115 http://www.chembase.cn/molecule-154115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dodecyldimethylazaniumyl)butanoate
IUPAC Traditional name
4-(dodecyldimethylammonio)butanoate
Synonyms
N-Dodecyl-N,N-(dimethylammonio)butyrate
DDMAB
CAS Number
15163-30-1
MDL Number
MFCD00270854
PubChem SID
162248254
PubChem CID
11536737

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00413 external link Add to cart Please log in.
Data Source Data ID
PubChem 11536737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5276527  H Acceptors
H Donor LogD (pH = 5.5) 1.6462708 
LogD (pH = 7.4) 1.6819874  Log P 0.9119384 
Molar Refractivity 112.9594 cm3 Polarizability 35.751488 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Critical Micelle Concentration
4.3 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
Safety Statements
26 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
≥94% expand Show data source
Description
zwitterionic expand Show data source
Empirical Formula (Hill Notation)
C18H37NO2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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