Home > Compound List > Compound details
252881-74-6 molecular structure
click picture or here to close

tert-butyl 3-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}propanoate

ChemBase ID: 152770
Molecular Formular: C13H27NO5
Molecular Mass: 277.35718
Monoisotopic Mass: 277.18892297
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)CCOCCOCCOCCN
Canonical SMILES:
NCCOCCOCCOCCC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H27NO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11,14H2,1-3H3
InChIKey:
CWFSAZJIJBTKRC-UHFFFAOYSA-N

Cite this record

CBID:152770 http://www.chembase.cn/molecule-152770.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}propanoate
IUPAC Traditional name
tert-butyl 3-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}propanoate
Synonyms
tert-Butyl 3-[2-(2-(2-aminoethoxy)ethoxy)ethoxy]propionate
tert-Butyl 12-amino-4,7,10-trioxadodecanoate
3-[2-(2-(2-氨基乙氧基)乙氧基)乙氧基]丙酸叔丁酯
12-氨基-4,7,10-三氧杂十二烷酸叔丁酯
CAS Number
252881-74-6
MDL Number
MFCD06201017
PubChem SID
24888076
162246913
PubChem CID
16218573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83060 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.8346395  LogD (pH = 7.4) -1.8589514 
Log P 0.14846435  Molar Refractivity 72.408 cm3
Polarizability 29.085001 Å3 Polar Surface Area 80.01 Å2
Rotatable Bonds 13  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
169 °C expand Show data source
336.2 °F 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
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥80% (T) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C13H27NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83060 external link
Other Notes
Intermediate in the synthesis of a spacer for combinatorial chemistry1
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle