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1173021-20-9 molecular structure
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4-(2,4,4-trimethylpentan-2-yl)(3,5-2H2)phenol

ChemBase ID: 157154
Molecular Formular: C14H22O
Molecular Mass: 206.32388
Monoisotopic Mass: 206.16706532
SMILES and InChIs

SMILES:
c1cc(ccc1C(C)(C)CC(C)(C)C)O
Canonical SMILES:
CC(c1ccc(cc1)O)(CC(C)(C)C)C
InChI:
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChIKey:
ISAVYTVYFVQUDY-UHFFFAOYSA-N

Cite this record

CBID:157154 http://www.chembase.cn/molecule-157154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4,4-trimethylpentan-2-yl)(3,5-2H2)phenol
IUPAC Traditional name
4-(2,4,4-trimethylpentan-2-yl)(3,5-2H2)phenol
Synonyms
4-(1,1,3,3-Tetramethylbutyl)phenol-3,5-d2
4-tert-OP-D2
4-tert-Octylphenol-3,5-d2 solution
4-(1,1,3,3-Tetramethylbutyl)phenol-d2
4-(2,4,4-Trimethylpentan-2-yl)phenol-d2
NSC 5427-d2
NSC 7248-d2
4-tert-Octylphenol-3,5-d2
4-(1,1,3,3-四甲基丁基)苯酚-3,5-d2
4-叔-OP-D2
4-叔辛基苯酚-3,5-d2 溶液
CAS Number
1173021-20-9
EC Number
200-662-2
MDL Number
MFCD09842826
PubChem SID
162251291
PubChem CID
71312408

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.230071  H Acceptors
H Donor LogD (pH = 5.5) 4.6909323 
LogD (pH = 7.4) 4.690302  Log P 4.6909404 
Molar Refractivity 64.9305 cm3 Polarizability 25.636602 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
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+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
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
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14D2H20O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 33557 external link
General description
Certan Vial
Sigma Aldrich - 33559 external link
General description
Certan Vial
Toronto Research Chemicals - O293783 external link
A labelled environmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Jiao, B., et al.: J. Cell. Biochem., 105, 1399 (2008)
  • • Hamelin, G., et al.: J. Toxicol. Environ. Health, Part A: Current Issues, 72, 541 (2008)
  • • Brian, J., et al.: Environ. Sci. Technol., 43, 214 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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