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Molecule
(4-Hydroxybenzylidene)Acetone
CAS: 3160-35-8 · C10H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3160-35-8
- Molecular Formula
- C10H10O2
- Molecular Mass
- 162.19 g/mol
Identifiers
CAS Registry Number
3160-35-8
SMILES
CC(=O)C=Cc1ccc(O)cc1
InChI Key
OCNIKEFATSKIBE-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3
Names and Synonyms
- (4-Hydroxybenzylidene)Acetone Common Name
- 3-Buten-2-one, 4-(4-hydroxyphenyl)- Synonym
- 3-Buten-2-one, 4-(p-hydroxyphenyl)- Synonym
- 4-(4-Hydroxyphenyl)-3-buten-2-one Synonym
- 4-Hydroxybenzalacetone Synonym
- p-Hydroxybenzalacetone Synonym
- 4-(p-Hydroxyphenyl)-3-buten-2-one Synonym
- 4-(4′-Hydroxyphenyl)-3-buten-2-one Synonym
- 4-Hydroxystyryl methyl ketone Synonym
- (4-Hydroxybenzylidene)acetone Synonym
- NSC 26516 Synonym
- 4-(4-Hydroxyphenyl)but-3-ene-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(O)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCNIKEFATSKIBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114-115 °C | CAS Common Chemistry |
| Name | (4-Hydroxybenzylidene)acetone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9943999999999997 | RDKit |
| 1.9944 | RDKit | |
| Molar Refractivity | 47.821800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 162.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
0 ppm
| 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 = 162.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O2.
