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60812-23-9 molecular structure
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1-amino-3-(decyloxy)propan-2-ol hydrochloride

ChemBase ID: 156626
Molecular Formular: C13H30ClNO2
Molecular Mass: 267.8358
Monoisotopic Mass: 267.19650689
SMILES and InChIs

SMILES:
CCCCCCCCCCOCC(CN)O.Cl
Canonical SMILES:
CCCCCCCCCCOCC(CN)O.Cl
InChI:
InChI=1S/C13H29NO2.ClH/c1-2-3-4-5-6-7-8-9-10-16-12-13(15)11-14;/h13,15H,2-12,14H2,1H3;1H
InChIKey:
JZGHZXCZUAJOSA-UHFFFAOYSA-N

Cite this record

CBID:156626 http://www.chembase.cn/molecule-156626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-(decyloxy)propan-2-ol hydrochloride
IUPAC Traditional name
1-amino-3-(decyloxy)propan-2-ol hydrochloride
Synonyms
1-Amino-3-decyloxy-2-propanol hydrochloride
1-氨基-3-癸氧基-2-丙醇 盐酸盐
CAS Number
60812-23-9
MDL Number
MFCD01862886
PubChem SID
162250763
24846091
PubChem CID
14552708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
07631 external link Add to cart Please log in.
Data Source Data ID
PubChem 14552708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.115176  H Acceptors
H Donor LogD (pH = 5.5) -0.30206335 
LogD (pH = 7.4) 0.6148526  Log P 2.6885417 
Molar Refractivity 68.4044 cm3 Polarizability 27.513521 Å3
Polar Surface Area 55.48 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble10 mg/mL, slightly turbid, almost colorless expand Show data source
pH
4-6 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
26-36 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
≥98.0% (NT) expand Show data source
Ignition Residue
≤0.2% (as SO4) expand Show data source
Impurities
≤1% water expand Show data source
Empirical Formula (Hill Notation)
C13H29NO2 · HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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