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Butyl Phthalyl Butyl Glycolate
CAS: 85-70-1 | C18H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-70-1
Molecular Formula:
C18H24O6
Molecular Mass:
336.38 g/mol
Names and Synonyms:
Butyl Phthalyl Butyl Glycolate
1,2-Benzenedicarboxylic acid, 1-(2-butoxy-2-oxoethyl) 2-butyl ester
Phthalic acid, butyl ester, ester with butyl glycolate
1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester
Glycolic acid, butyl ester, butyl phthalate
Butyl phthalate butyl glycolate
Butyl phthalyl butyl glycolate
Dibutyl o-carboxybenzoyloxyacetate
Santicizer B 16
Butyl carbobutoxymethyl phthalate
Butyl glycolyl butyl phthalate
Butoxycarbonylmethyl butyl phthalate
Reomol 4PG
Morflex 190
2-Butoxy-2-oxoethyl butyl phthalate
Butyl 2-butoxy-2-exoethyl phthalate
2-O-(2-Butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
Identifiers:
SMILES:
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
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
Key Properties
Boiling Point
345 °C
CAS Common Chemistry
Melting Point
<-35 °C
CAS Common Chemistry
Density
1.10 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 | 336.38 g/mol | CAS Common Chemistry |
| 336.3840000000002 g/mol | RDKit | |
| 336.157288488 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 |
| Molar Refractivity | 87.78200000000005 | RDKit |
