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1173019-61-8 molecular structure
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2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethan-1-ol

ChemBase ID: 156380
Molecular Formular: C17H28O2
Molecular Mass: 270.35894903
Monoisotopic Mass: 270.22905916
SMILES and InChIs

SMILES:
CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCO
Canonical SMILES:
OCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(CCC(C)C)(CC)C
InChI:
InChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3/i6+1,7+1,8+1,9+1,15+1,16+1
InChIKey:
QRFCMJANHDRHEH-CJFYFUKZSA-N

Cite this record

CBID:156380 http://www.chembase.cn/molecule-156380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethan-1-ol
IUPAC Traditional name
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenoxy]ethanol
Synonyms
363-NP1EO-13C6
4-(1-Ethyl-1,4-dimethylpentyl)phenol--monoethoxylate-13C6
4-(3,6-Dimethyl-3-heptyl)phenol monoethoxylate-ring-13C6
2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethanol-13C6
2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethanol-13C6
3,6,3-Nonylphenol-monoethoxylate-13C6
4-(3,6-Dimethyl-3-heptyl)phenol monoethoxylate-ring-13C6 solution
2-[4-(3,6-二甲基-3-庚基)苯氧基]乙醇-13C6
3,6,3-壬基酚一氧化物-13C6
2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙醇-13C6 溶液
CAS Number
1173019-61-8
EC Number
200-662-2
MDL Number
MFCD09842831
PubChem SID
162250518
PubChem CID
46781370

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46781370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.102173  H Acceptors
H Donor LogD (pH = 5.5) 4.7358227 
LogD (pH = 7.4) 4.7358227  Log P 4.7358227 
Molar Refractivity 80.432 cm3 Polarizability 31.820662 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33573 external link
General description
Certan Vial
Sigma Aldrich - 33572 external link
General description
Certan Vial

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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