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Molecule
1,1,3-Trimethyl-3-Phenylindane
CAS: 3910-35-8 · C18H20
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3910-35-8
- Molecular Formula
- C18H20
- Molecular Mass
- 236.36 g/mol
Identifiers
CAS Registry Number
3910-35-8
SMILES
CC1(C)CC(C)(c2ccccc2)c2ccccc21
InChI Key
ICLPNZMYHDVKKI-UHFFFAOYSA-N
InChI
InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3
Names and Synonyms
- 1,1,3-Trimethyl-3-Phenylindane Synonym
- 1H-Indene, 2,3-dihydro-1,1,3-trimethyl-3-phenyl- Synonym
- Indan, 1,1,3-trimethyl-3-phenyl- Synonym
- 2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene Synonym
- 1,1,3-Trimethyl-3-phenylindan Synonym
- 1,3,3-Trimethyl-1-phenylindan Synonym
- 1,1,3-Trimethyl-3-phenylindane Synonym
- 1-Phenyl-1,3,3-trimethylindan Synonym
- 1,2-Dihydro-1,3,3-trimethyl-1-phenylindene Synonym
- 1-Phenyl-1,3,3-trimethylindane Synonym
- 1,3,3-Trimethyl-1-phenylindane Synonym
- NSC 11311 Synonym
- NSC 55135 Synonym
- 1,1,3-Trimethyl-3-phenyl-2,3-dihydro-1H-indene Synonym
- 1,1,3-Trimethyl-3-phenyl-2H-indene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.36 g/mol | CAS Common Chemistry |
| 236.358 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.968 g/cm3 @ 70 °C | CAS Common Chemistry | |
| Boiling Point | 308.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)C2(C=3C=CC=CC3C(C)(C)C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ICLPNZMYHDVKKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.5 °C | CAS Common Chemistry |
| Name | 1,1,3-Trimethyl-3-phenylindane | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.673900000000004 | RDKit |
| 4.6739 | RDKit | |
| 4.39 | chempirical lib | |
| Molar Refractivity | 76.98100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 236.15650064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 236.36 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
