Standard Compound Records

Database Entry: cq_15869

2D-Structure

3D-Structure

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Basic Information

Name:TRIMETHYL PHOSPHATE
Synonyms:TRIMETHYL PHOSPHATE;dimethoxyphosphoryloxymethane
Molecular Weight:140.074921
Formula:C3H9O4P
CAS:
Isomeric SMILES:COP(=O)(OC)OC
Canonical SMILES:COP(=O)(OC)OC
InChI:InChI=1/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3
Experimental Water Solubility:
Predicted Water Solubility:41.34 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.61 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|TZZ|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|trimethyl_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00784 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C114411,1,2,31149.7N_AN_AN_A
2O11314,1755N_AN_AN_AN_A
3P17511,10,12,1388N_AN_AN_AN_A
4O1021744N_AN_AN_AN_A
5O12317,1565N_AN_AN_AN_A
6C115412,4,5,62149.7N_AN_AN_A
7O13317,1675N_AN_AN_AN_A
8C116413,7,8,93149.7N_AN_AN_A
9H1114N_AN_A3.39N_AN_AN_A
10H2114N_AN_A3.39N_AN_AN_A
11H3114N_AN_A3.39N_AN_AN_A
12H4115N_AN_A3.39N_AN_AN_A
13H5115N_AN_A3.39N_AN_AN_A
14H6115N_AN_A3.39N_AN_AN_A
15H7116N_AN_A3.39N_AN_AN_A
16H8116N_AN_A3.39N_AN_AN_A
17H9116N_AN_A3.39N_AN_AN_A

Mass Spectra related

C12N14 Mass data:140.023845287
C13N14 Mass data:143.033909801
C12N15 Mass data:140.023845287
C13N15 Mass data:143.033909801

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: