Details
Stereochemistry | RACEMIC |
Molecular Formula | C13H17O2.Na.2H2O |
Molecular Weight | 264.2932 |
Optical Activity | ( + / - ) |
Defined Stereocenters | 0 / 1 |
E/Z Centers | 0 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
O.O.[Na+].CC(C)CC1=CC=C(C=C1)C(C)C([O-])=O
InChI
InChIKey=VTGPMVCGAVZLQI-UHFFFAOYSA-M
InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1
Molecular Formula | H2O |
Molecular Weight | 18.0153 |
Charge | 0 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | Na |
Molecular Weight | 22.9898 |
Charge | 1 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | C13H18O2 |
Molecular Weight | 206.2808 |
Charge | 0 |
Count |
|
Stereochemistry | RACEMIC |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 1 |
E/Z Centers | 0 |
Optical Activity | ( + / - ) |
Approval Year
Substance Class |
Chemical
Created
by
admin
on
Edited
Fri Dec 15 18:38:43 UTC 2023
by
admin
on
Fri Dec 15 18:38:43 UTC 2023
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Record UNII |
RM1CE97Z4N
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Record Status |
Validated (UNII)
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Record Version |
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-
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23690315
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527688-20-6
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SUB89475
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XX-145
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CHEMBL521
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C170048
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100000140150
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RM1CE97Z4N
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RM1CE97Z4N
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SUB21665
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DBSALT001483
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Related Record | Type | Details | ||
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ANHYDROUS->SOLVATE |
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PARENT -> SALT/SOLVATE |
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Related Record | Type | Details | ||
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ACTIVE MOIETY |
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