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Bis(2-Butoxyethyl) Adipate
CAS: 141-18-4 | C18H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-18-4
Molecular Formula:
C18H34O6
Molecular Mass:
346.46 g/mol
Names and Synonyms:
Bis(2-Butoxyethyl) Adipate
Hexanedioic acid, 1,6-bis(2-butoxyethyl) ester
Adipic acid, bis(2-butoxyethyl) ester
Hexanedioic acid, bis(2-butoxyethyl) ester
Ethanol, 2-butoxy-, adipate (2:1)
Adipic acid, bis(ethylene glycol monobutyl ether) ester
Adipol BCA
Bis(2-butoxyethyl) adipate
Bis(ethylene glycol monobutyl ether) adipate
Di(2-butoxyethyl) adipate
Staflex DBEA
Di(butoxyethyl) adipate
Bis(butoxyethyl) adipate
Plasthall 203
Sunkonol 0862-0
D 931
NSC 4813
Bis(2-butoxylethyl) adipate
SDX 3789
Identifiers:
SMILES:
CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
InChI:
InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3
Key Properties
Boiling Point
199-200 °C @ Press: 12 Torr
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.46 g/mol | CAS Common Chemistry |
| 346.46400000000017 g/mol | RDKit | |
| 346.235538808 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 199-200 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCOCCCC)CCCCC(=O)OCCOCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H34O6/c1-3-5-11-21-13-15-23-17(19)9-7-8-10-18(20)24-16-14-22-12-6-4-2/h3-16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IHTSDBYPAZEUOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2-butoxyethyl) adipate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.06 Ų | RDKit |
| LogP | 3.2666000000000013 | RDKit |
| Molar Refractivity | 91.84000000000007 | RDKit |
