Standard Compound Records

Database Entry: cq_10503

2D-Structure

3D-Structure

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Basic Information

Name:Trimethylacetyl phosphate
Synonyms:Trimethylacetyl phosphate;51298-31-8;5927-18-4;Acetic acid, (dimethoxyphosphinyl)-, methyl ester;EINECS 227-663-0;NSC 84262;Trimethyl phosphonoacetate;2-dimethoxyphosphorylacetic acid methyl ester;methyl 2-dimethoxyphosphorylethanoate;methyl 2-dimethoxyphosphorylacetate
Molecular Weight:182.111601
Formula:C5H11O5P
CAS:51298-31-8;5927-18-4
Isomeric SMILES:COC(=O)CP(=O)(OC)OC
Canonical SMILES:COC(=O)CP(=O)(OC)OC
InChI:InChI=1/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.79 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:657017
PubChem CID:80029
ChemIDplus:005927184
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C118914,1,2,31151.6N_AN_AN_A
2O14618,1788N_AN_AN_AN_A
3C417814,12,2155168.0N_AN_AN_A
4O1241766N_AN_AN_AN_A
5C2211117,22,10,114428.3N_AN_AN_A
6P221221,13,15,161111N_AN_AN_AN_A
7O1352277N_AN_AN_AN_A
8O15722,1999N_AN_AN_AN_A
9C1191015,4,5,62253.1N_AN_AN_A
10O16722,20109N_AN_AN_AN_A
11C1201016,7,8,93253.1N_AN_AN_A
12H1118N_AN_A3.67N_AN_AN_A
13H2118N_AN_A3.67N_AN_AN_A
14H3118N_AN_A3.67N_AN_AN_A
15H10321N_AN_A2.73N_AN_AN_A
16H11321N_AN_A2.73N_AN_AN_A
17H4219N_AN_A3.39N_AN_AN_A
18H5219N_AN_A3.39N_AN_AN_A
19H6219N_AN_A3.39N_AN_AN_A
20H7220N_AN_A3.39N_AN_AN_A
21H8220N_AN_A3.39N_AN_AN_A
22H9220N_AN_A3.39N_AN_AN_A

Mass Spectra related

C12N14 Mass data:182.034409974
C13N14 Mass data:187.051184163
C12N15 Mass data:182.034409974
C13N15 Mass data:187.051184163

Miscellanea

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