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53825-32-4 molecular structure
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{7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol

ChemBase ID: 138398
Molecular Formular: C12H23NO3
Molecular Mass: 229.31592
Monoisotopic Mass: 229.1677936
SMILES and InChIs

SMILES:
CC1(CC2(CC(N1)(C)C)OCC(O2)CO)C
Canonical SMILES:
OCC1COC2(O1)CC(C)(C)NC(C2)(C)C
InChI:
InChI=1S/C12H23NO3/c1-10(2)7-12(8-11(3,4)13-10)15-6-9(5-14)16-12/h9,13-14H,5-8H2,1-4H3
InChIKey:
MWQYHQBSFLBACS-UHFFFAOYSA-N

Cite this record

CBID:138398 http://www.chembase.cn/molecule-138398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol
IUPAC Traditional name
{7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-2-yl}methanol
Synonyms
7,7,9,9-Tetramethyl-1,4-dioxa-8-azaspiro[4.5]decane-2-methanol
7,7,9,9-四甲基-1,4-二氧杂-8-氮杂螺[4.5]癸烷-2-甲醇
CAS Number
53825-32-4
MDL Number
MFCD00134346
PubChem SID
162232654
24863051
PubChem CID
5016260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
370002 external link Add to cart Please log in.
Data Source Data ID
PubChem 5016260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.596499  H Acceptors
H Donor LogD (pH = 5.5) -1.9862828 
LogD (pH = 7.4) -1.316991  Log P 1.2348803 
Molar Refractivity 60.6677 cm3 Polarizability 24.915564 Å3
Polar Surface Area 50.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-139 °C(lit.) 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
26-37/39 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% expand Show data source
Empirical Formula (Hill Notation)
C12H23NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370002 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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