-
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
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
|
|
EC Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
15.121155
|
H Acceptors
|
3
|
H Donor
|
1
|
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
|
DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent