Standard Compound Records

Database Entry: cq_17072

2D-Structure

3D-Structure

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Basic Information

Name:Bis(2-butoxyethyl)phthalate;beta-Butoxyethyl phthalate
Synonyms:Bis(2-butoxyethyl)phthalate;beta-Butoxyethyl phthalate
Molecular Weight:366.4486
Formula:C20H30O6
CAS:117-83-9
Isomeric SMILES:[H]C1=C([H])C([H])=C(C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:300 mg/L [USEPA (1991S)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.06 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C15438
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|bis_2_butoxyethyl_phthalate|

NMR related

MMCD Experimental_NMR: expnmr_00747 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3371238,39,177133.0N_AN_AN_A
2C3381237,40,287133.0N_AN_AN_A
3C3391337,43,399130.0N_AN_AN_A
4C3401338,44,4109130.0N_AN_AN_A
5C4431539,44,411717132.5N_AN_AN_A
6C4441540,43,421817132.5N_AN_AN_A
7C4411443,33,311919166.0N_AN_AN_A
8C4421444,34,322019166.0N_AN_AN_A
9O331041,472525N_AN_AN_AN_A
10O341042,482625N_AN_AN_AN_A
11C2471733,49,11,12151564.2N_AN_AN_A
12C2491847,35,15,16131369.3N_AN_AN_A
13C2481734,50,13,14161564.2N_AN_AN_A
14C2501848,36,17,18141369.3N_AN_AN_A
15O319412121N_AN_AN_AN_A
16O329422221N_AN_AN_AN_A
17O351149,512323N_AN_AN_AN_A
18C2511935,55,19,20111171.8N_AN_AN_A
19C2552151,53,27,285532.2N_AN_AN_A
20C2532055,45,23,243319.0N_AN_AN_A
21O361150,522423N_AN_AN_AN_A
22C2521936,56,21,22121171.8N_AN_AN_A
23C2562152,54,29,306532.2N_AN_AN_A
24C2542056,46,25,264319.0N_AN_AN_A
25C1451653,5,6,71114.1N_AN_AN_A
26C1461654,8,9,102114.1N_AN_AN_A
27H1137N_AN_A7.58N_AN_AN_A
28H2138N_AN_A7.58N_AN_AN_A
29H3239N_AN_A8.08N_AN_AN_A
30H4240N_AN_A8.08N_AN_AN_A
31H11447N_AN_A4.42N_AN_AN_A
32H12447N_AN_A4.42N_AN_AN_A
33H15549N_AN_A3.83N_AN_AN_A
34H16549N_AN_A3.83N_AN_AN_A
35H13448N_AN_A4.42N_AN_AN_A
36H14448N_AN_A4.42N_AN_AN_A
37H17550N_AN_A3.83N_AN_AN_A
38H18550N_AN_A3.83N_AN_AN_A
39H19651N_AN_A3.37N_AN_AN_A
40H20651N_AN_A3.37N_AN_AN_A
41H27855N_AN_A1.46N_AN_AN_A
42H28855N_AN_A1.46N_AN_AN_A
43H23753N_AN_A1.33N_AN_AN_A
44H24753N_AN_A1.33N_AN_AN_A
45H21652N_AN_A3.37N_AN_AN_A
46H22652N_AN_A3.37N_AN_AN_A
47H29856N_AN_A1.46N_AN_AN_A
48H30856N_AN_A1.46N_AN_AN_A
49H25754N_AN_A1.33N_AN_AN_A
50H26754N_AN_A1.33N_AN_AN_A
51H5345N_AN_A0.96N_AN_AN_A
52H6345N_AN_A0.96N_AN_AN_A
53H7345N_AN_A0.96N_AN_AN_A
54H8346N_AN_A0.96N_AN_AN_A
55H9346N_AN_A0.96N_AN_AN_A
56H10346N_AN_A0.96N_AN_AN_A

Mass Spectra related

C12N14 Mass data:366.204238696
C13N14 Mass data:386.271335452
C12N15 Mass data:366.204238696
C13N15 Mass data:386.271335452

Miscellanea

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