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1,1,3-Trimethyl-3-Phenylindane
CAS: 3910-35-8 | C18H20
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3910-35-8
Molecular Formula:
C18H20
Molecular Mass:
236.36 g/mol
Names and Synonyms:
1,1,3-Trimethyl-3-Phenylindane
1H-Indene, 2,3-dihydro-1,1,3-trimethyl-3-phenyl-
Indan, 1,1,3-trimethyl-3-phenyl-
2,3-Dihydro-1,1,3-trimethyl-3-phenyl-1H-indene
1,1,3-Trimethyl-3-phenylindan
1,3,3-Trimethyl-1-phenylindan
1,1,3-Trimethyl-3-phenylindane
1-Phenyl-1,3,3-trimethylindan
1,2-Dihydro-1,3,3-trimethyl-1-phenylindene
1-Phenyl-1,3,3-trimethylindane
1,3,3-Trimethyl-1-phenylindane
NSC 11311
NSC 55135
1,1,3-Trimethyl-3-phenyl-2,3-dihydro-1H-indene
1,1,3-Trimethyl-3-phenyl-2H-indene
Identifiers:
SMILES:
CC1(C)CC(C)(c2ccccc2)c2ccccc21
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
Key Properties
Boiling Point
308.5 °C
CAS Common Chemistry
Melting Point
52.5 °C
CAS Common Chemistry
Density
0.97 g/cm³
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 | 236.36 g/mol | CAS Common Chemistry |
| 236.358 g/mol | RDKit | |
| 236.15650064 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.968 g/cm3 @ Temp: 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 |
| Molar Refractivity | 76.98100000000005 | RDKit |
