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Molecule
Mono(2-Ethylhexyl) Phthalate
CAS: 4376-20-9 · C16H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4376-20-9
- Molecular Formula
- C16H22O4
- Molecular Mass
- 278.35 g/mol
Identifiers
CAS Registry Number
4376-20-9
SMILES
CCCCC(CC)COC(=O)c1ccccc1C(=O)O
InChI Key
DJDSLBVSSOQSLW-UHFFFAOYSA-N
InChI
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
Names and Synonyms
- Mono(2-Ethylhexyl) Phthalate Synonym
- 1,2-Benzenedicarboxylic acid, 1-(2-ethylhexyl) ester Synonym
- Phthalic acid, mono(2-ethylhexyl) ester Synonym
- 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester Synonym
- Phthalic acid, 2-ethylhexyl ester Synonym
- Mono(2-ethylhexyl) phthalate Synonym
- 2-Ethylhexyl hydrogen phthalate Synonym
- BAR 1 Synonym
- Mono(ethylhexyl) phthalate Synonym
- 2-((2-(Ethyl)hexyloxy)carbonyl)benzoic acid Synonym
- 1,2-Benzenedicarboxylic acid, 1-(2-ethylheptyl) ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.35 g/mol | CAS Common Chemistry |
| 278.348 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=DJDSLBVSSOQSLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-27 °C | CAS Common Chemistry |
| Name | Mono(2-ethylhexyl) phthalate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 3.7580000000000027 | RDKit |
| 3.758 | RDKit | |
| 3.41 | chempirical lib | |
| Molar Refractivity | 76.98980000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 278.151809184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 278.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H22O4.
