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Molecule
Bis(2-Butoxyethyl) Adipate
CAS: 141-18-4 · C18H34O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-18-4
- Molecular Formula
- C18H34O6
- Molecular Mass
- 346.46 g/mol
Identifiers
CAS Registry Number
141-18-4
SMILES
CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
InChI Key
IHTSDBYPAZEUOP-UHFFFAOYSA-N
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
Names and Synonyms
- Bis(2-Butoxyethyl) Adipate Common Name
- Hexanedioic acid, 1,6-bis(2-butoxyethyl) ester Synonym
- Adipic acid, bis(2-butoxyethyl) ester Synonym
- Hexanedioic acid, bis(2-butoxyethyl) ester Synonym
- Ethanol, 2-butoxy-, adipate (2:1) Synonym
- Adipic acid, bis(ethylene glycol monobutyl ether) ester Synonym
- Adipol BCA Synonym
- Bis(2-butoxyethyl) adipate Synonym
- Bis(ethylene glycol monobutyl ether) adipate Synonym
- Di(2-butoxyethyl) adipate Synonym
- Staflex DBEA Synonym
- Di(butoxyethyl) adipate Synonym
- Bis(butoxyethyl) adipate Synonym
- Plasthall 203 Synonym
- Sunkonol 0862-0 Synonym
- D 931 Synonym
- NSC 4813 Synonym
- Bis(2-butoxylethyl) adipate Synonym
- SDX 3789 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.46 g/mol | CAS Common Chemistry |
| 346.46400000000017 g/mol | RDKit | |
| 346.464 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.051 g/cm3 @ 25 °C | 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 |
| 3.2666 | RDKit | |
| Molar Refractivity | 91.84000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 346.235538808 g/mol | RDKit |
| Boiling Point | 199-200 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 346.46 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
