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Benzyl Butyl Phthalate
CAS: 85-68-7 | C19H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-68-7
Molecular Formula:
C19H20O4
Molecular Mass:
312.37 g/mol
Names and Synonyms:
Benzyl Butyl Phthalate
1,2-Benzenedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester
Phthalic acid, benzyl butyl ester
1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester
Benzyl butyl phthalate
Butyl benzyl phthalate
Palatinol BB
Santicizer 160
Sicol 160
Unimoll BB
Benzyl n-butyl phthalate
BBP
Santicizer C 160
Diacizer D 160
Ketjenflex 160
Santicizer S 160
S 160
n-Butyl benzyl phthalate diester
n-Butyl benzyl phthalate
Sant 160
NSC 71001
Spatozoate
Santicizer S 106
2-O-Benzyl 1-O-butyl benzene-1,2-dicarboxylate
Identifiers:
SMILES:
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChI:
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
Key Properties
Boiling Point
370 °C
CAS Common Chemistry
Melting Point
-35 °C
CAS Common Chemistry
Density
1.113-1.121 g/cm3 @ Temp: 25 °C
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 | 312.37 g/mol | CAS Common Chemistry |
| 312.36499999999995 g/mol | RDKit | |
| 312.13615912 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_butyl_phthalate | CAS Common Chemistry |
| Boiling Point | 370 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2C(=O)OCCCC | CAS Common Chemistry |
| Density | 1.113-1.121 g/cm3 @ Temp: 25 °C | CAS Common Chemistry |
| InChI | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRIAEXORFWYRCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -35 °C | CAS Common Chemistry |
| Name | Butyl benzyl phthalate | CAS Common Chemistry |
| Benzyl butyl phthalate | CAS Common Chemistry | |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 4.000500000000003 | RDKit |
| Molar Refractivity | 87.19400000000005 | RDKit |
