Standard Compound Records

Database Entry: cq_10277

2D-Structure

3D-Structure

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Basic Information

Name:Tributyl phosphate;TBP
Synonyms:Tributyl phosphate;TBP;126-73-8;15158-85-7;19824-61-4;4-01-00-01531 (Beilstein Handbook Reference);80094-39-9;AI3-00399;BRN 1710584;Butyl phosphate;Butyl phosphate, ((BuO)3PO);Butyl phosphate, tri-;CCRIS 6106;Celluphos 4;Disflamoll TB;EINECS 204-800-2;HSDB 1678;MCS 2495;NSC 8484;Phosphoric acid tributyl ester;Phosphoric acid, tributyl ester;TRIBUTYL PHOSPHATE;Tri-N-butylphosphate;Tri-n-butyl phosphate;Tributilfosfato [Italian];Tributoxyphosphine oxide;Tributyle (phosphate de) [French];Tributylfosfaat [Dutch];Tributylfosfat [Czech];Tributylphosphat [German];Tributylphosphate;1-dibutoxyphosphoryloxybutane
Molecular Weight:266.314141
Formula:C12H27O4P
CAS:126-73-8;15158-85-7;19824-61-4;80094-39-9
Isomeric SMILES:CCCCOP(=O)(OCCCC)OCCCC
Canonical SMILES:CCCCOP(=O)(OCCCC)OCCCC
InChI:InChI=1/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
Experimental Water Solubility:280 mg/L [SAEGER,VW ET AL (1979)]
Predicted Water Solubility:0.08 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.00 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14439
PubChem SID:173423
PubChem CID:31357
ChemIDplus:000126738
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|tributyl_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00787 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C132738,1,2,31113.8N_AN_A13.52
2C238932,41,16,174418.5N_AN_A18.84
3C2411038,35,22,237731.8N_AN_A32.60
4C235841,29,10,11101063.5N_AN_A67.43
5O29635,441414N_AN_AN_AN_A
6P441129,28,30,311717N_AN_AN_AN_A
7O285441313N_AN_AN_AN_A
8O30644,361514N_AN_AN_AN_A
9C236830,42,12,13111063.5N_AN_A67.43
10C2421036,39,24,258731.8N_AN_A32.60
11C239942,33,18,195418.5N_AN_A18.84
12C133739,4,5,62113.8N_AN_A13.52
13O31644,371614N_AN_AN_AN_A
14C237831,43,14,15121063.5N_AN_A67.43
15C2431037,40,26,279731.8N_AN_A32.60
16C240943,34,20,216418.5N_AN_A18.84
17C134740,7,8,93113.8N_AN_A13.52
18H1132N_AN_A0.96N_AN_AN_A
19H2132N_AN_A0.96N_AN_AN_A
20H3132N_AN_A0.96N_AN_AN_A
21H16338N_AN_A1.33N_AN_AN_A
22H17338N_AN_A1.33N_AN_AN_A
23H22441N_AN_A1.66N_AN_AN_A
24H23441N_AN_A1.66N_AN_AN_A
25H10235N_AN_A4.03N_AN_AN_A
26H11235N_AN_A4.03N_AN_AN_A
27H12236N_AN_A4.03N_AN_AN_A
28H13236N_AN_A4.03N_AN_AN_A
29H24442N_AN_A1.66N_AN_AN_A
30H25442N_AN_A1.66N_AN_AN_A
31H18339N_AN_A1.33N_AN_AN_A
32H19339N_AN_A1.33N_AN_AN_A
33H4133N_AN_A0.96N_AN_AN_A
34H5133N_AN_A0.96N_AN_AN_A
35H6133N_AN_A0.96N_AN_AN_A
36H14237N_AN_A4.03N_AN_AN_A
37H15237N_AN_A4.03N_AN_AN_A
38H26443N_AN_A1.66N_AN_AN_A
39H27443N_AN_A1.66N_AN_AN_A
40H20340N_AN_A1.33N_AN_AN_A
41H21340N_AN_A1.33N_AN_AN_A
42H7134N_AN_A0.96N_AN_AN_A
43H8134N_AN_A0.96N_AN_AN_A
44H9134N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:266.164695865
C13N14 Mass data:278.204953919
C12N15 Mass data:266.164695865
C13N15 Mass data:278.204953919

Miscellanea

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