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Molecule
Benzyl Butyl Phthalate
CAS: 85-68-7 · C19H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-68-7
- Molecular Formula
- C19H20O4
- Molecular Mass
- 312.37 g/mol
Identifiers
CAS Registry Number
85-68-7
SMILES
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
InChI Key
IRIAEXORFWYRCZ-UHFFFAOYSA-N
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
Names and Synonyms
- Benzyl Butyl Phthalate Common Name
- 1,2-Benzenedicarboxylic acid, 1-butyl 2-(phenylmethyl) ester Synonym
- Phthalic acid, benzyl butyl ester Synonym
- 1,2-Benzenedicarboxylic acid, butyl phenylmethyl ester Synonym
- Benzyl butyl phthalate Synonym
- Butyl benzyl phthalate Synonym
- Palatinol BB Synonym
- Santicizer 160 Synonym
- Sicol 160 Synonym
- Unimoll BB Synonym
- Benzyl n-butyl phthalate Synonym
- BBP Synonym
- Santicizer C 160 Synonym
- Diacizer D 160 Synonym
- Ketjenflex 160 Synonym
- Santicizer S 160 Synonym
- S 160 Synonym
- n-Butyl benzyl phthalate diester Synonym
- n-Butyl benzyl phthalate Synonym
- Sant 160 Synonym
- NSC 71001 Synonym
- Spatozoate Synonym
- Santicizer S 106 Synonym
- 2-O-Benzyl 1-O-butyl benzene-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.37 g/mol | CAS Common Chemistry |
| 312.36499999999995 g/mol | RDKit | |
| 312.365 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 |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 4.000500000000003 | RDKit |
| 4.0005 | RDKit | |
| Molar Refractivity | 87.19400000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 312.13615912 g/mol | RDKit |
| Density | 1.113-1.121 g/cm3 @ 25 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 312.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20O4.
