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1173021-42-5 molecular structure
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2-{2-[4-(3,6-dimethylheptan-3-yl)(3,5-2H2)phenoxy]ethoxy}ethan-1-ol

ChemBase ID: 157158
Molecular Formular: C19H32O3
Molecular Mass: 308.45558
Monoisotopic Mass: 308.23514488
SMILES and InChIs

SMILES:
c1cc(ccc1C(C)(CC)CCC(C)C)OCCOCCO
Canonical SMILES:
OCCOCCOc1ccc(cc1)C(CCC(C)C)(CC)C
InChI:
InChI=1S/C19H32O3/c1-5-19(4,11-10-16(2)3)17-6-8-18(9-7-17)22-15-14-21-13-12-20/h6-9,16,20H,5,10-15H2,1-4H3
InChIKey:
MXEUZASFOXCTSR-UHFFFAOYSA-N

Cite this record

CBID:157158 http://www.chembase.cn/molecule-157158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[4-(3,6-dimethylheptan-3-yl)(3,5-2H2)phenoxy]ethoxy}ethan-1-ol
IUPAC Traditional name
2-{2-[4-(3,6-dimethylheptan-3-yl)(3,5-2H2)phenoxy]ethoxy}ethanol
Synonyms
363-NP2EO-D2
2-{2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy-3,5-d2]ethoxy}ethanol
2-{2-[4-(3,6-Dimethyl-3-heptyl)phenoxy-3,5-d2]ethoxy}ethanol
3,6,3-Nonylphenol diethoxylate-d2 (ring-3,5-d2)
4-(3,6-Dimethyl-3-heptyl)phenol-3,5-d2 diethoxylate solution
2-{2-[4-(1-乙基-1,4-二甲基戊基)苯氧基-3,5-d2]乙氧基}乙醇
2-{2-[4-(3,6-二甲基-3-庚基)苯氧基-3,5-d2]乙氧基}乙醇
3,6,3-壬基酚二氧化物-d2 (环-3,5-d2)
4-(3,6-二甲基-3-庚基)苯酚-3,5-d2二氧化物 溶液
CAS Number
1173021-42-5
EC Number
200-662-2
MDL Number
MFCD09953758
PubChem SID
162251295
PubChem CID
71312410

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312410 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.121155  H Acceptors
H Donor LogD (pH = 5.5) 4.688847 
LogD (pH = 7.4) 4.688847  Log P 4.688847 
Molar Refractivity 91.4755 cm3 Polarizability 36.192635 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+2 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1090 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
16-26 expand Show data source
9-16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1090 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
-20°C expand Show data source
Concentration
1 μg/mL in acetone expand Show data source
10 μg/mL in acetone expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Empirical Formula (Hill Notation)
C19D2H30O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33249 external link
General description
Certan Vial
Sigma Aldrich - 33252 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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