Home > Compound List > Compound details
1173019-36-7 molecular structure
click picture or here to close

2-{2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethoxy}ethan-1-ol

ChemBase ID: 157156
Molecular Formular: C19H32O3
Molecular Mass: 314.41150903
Monoisotopic Mass: 314.25527391
SMILES and InChIs

SMILES:
CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCOCCO
Canonical SMILES:
OCCOCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)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/i6+1,7+1,8+1,9+1,17+1,18+1
InChIKey:
MXEUZASFOXCTSR-XMEDIYHRSA-N

Cite this record

CBID:157156 http://www.chembase.cn/molecule-157156.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethoxy}ethan-1-ol
IUPAC Traditional name
2-{2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethoxy}ethanol
Synonyms
363-NP2EO-13C6
2-{2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethoxy}ethanol-13C6
2-{2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethoxy}ethanol-13C6
3,6,3-Nonylphenol diethoxylate-13C6
4-(3,6-Dimethyl-3-heptyl)phenol-diethoxylate-ring-13C6 solution
2-{2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙氧基}乙醇-13C6
2-{2-[4-(3,6-二甲基-3-庚基)苯氧基]乙氧基}乙醇-13C6
3,6,3-壬基酚二乙氧基醇-13C6
4-(3,6-Dimethyl-3-heptyl)phenol-diethoxylate-ring-13C6 溶液
CAS Number
1173019-36-7
EC Number
200-662-2
MDL Number
MFCD09953756
PubChem SID
162251293
PubChem CID
46781373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46781373 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 36.182274 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)
Flash Point
1.4 °F expand Show data source
-17 °C expand Show data source
Mass Shift
M+6 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
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
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)
13C6C13H32O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33207 external link
General description
Certan Vial
Sigma Aldrich - 33222 external link
General description
Certan Vial

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