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Molecule
Butyl Phthalyl Butyl Glycolate
CAS: 85-70-1 · C18H24O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-70-1
- Molecular Formula
- C18H24O6
- Molecular Mass
- 336.38 g/mol
Identifiers
CAS Registry Number
85-70-1
SMILES
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
InChI Key
GOJCZVPJCKEBQV-UHFFFAOYSA-N
InChI
InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
Names and Synonyms
- Butyl Phthalyl Butyl Glycolate Common Name
- 1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester Synonym
- Phthalic acid, butyl ester, ester with butyl glycolate Synonym
- 1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester Synonym
- Glycolic acid, butyl ester, butyl phthalate Synonym
- Butyl phthalate butyl glycolate Synonym
- Butyl phthalyl butyl glycolate Synonym
- Dibutyl o-carboxybenzoyloxyacetate Synonym
- Santicizer B 16 Synonym
- Butyl carbobutoxymethyl phthalate Synonym
- Butyl glycolyl butyl phthalate Synonym
- Butoxycarbonylmethyl butyl phthalate Synonym
- Reomol 4PG Synonym
- Morflex 190 Synonym
- 2-Butoxy-2-oxoethyl butyl phthalate Synonym
- Butyl 2-butoxy-2-exoethyl phthalate Synonym
- 2-O-(2-Butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.38 g/mol | CAS Common Chemistry |
| 336.3840000000002 g/mol | RDKit | |
| 336.384 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.097 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 345 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(=O)OCCCC)C=1C=CC=CC1C(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GOJCZVPJCKEBQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-35 °C | CAS Common Chemistry |
| Name | Butyl phthalyl butyl glycolate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.9 Ų | RDKit |
| LogP | 3.143600000000002 | RDKit |
| 3.1436 | RDKit | |
| 3.31 | chempirical lib | |
| Molar Refractivity | 87.78200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 336.157288488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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 = 336.38 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
