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Cas Database |
| Name |
Celestolide |
EINECS | 236-114-4 |
| CAS No. | 13171-00-1 | Density | 0.957 g/cm3 |
| PSA | 17.07000 | LogP | 4.41050 |
| Solubility | 3.29mg/L at 24℃ | Melting Point |
68-70 °C |
| Formula | C17H24O | Boiling Point | 309.1 °C at 760 mmHg |
| Molecular Weight | 244.377 | Flash Point | 125.5 °C |
| Transport Information | N/A | Appearance | White solid |
| Safety | Risk Codes | R36/37/38 | |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Ketone,6-tert-butyl-1,1-dimethyl-4-indanyl methyl (6CI,7CI,8CI);4-Acetyl-1,1-dimethyl-6-tert-butylindan;4-Acetyl-1,1-dimethyl-6-tert-butylindane;4-Acetyl-6-tert-butyl-1,1-dimethylindan;4-Acetyl-6-tert-butyl-1,1-dimethylindane;ADBI;Crysolide;Esperone;Ethanone,1-[6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]-; |
Article Data | 9 |
Celestolide Synthetic route
| Conditions | Yield |
|---|---|
| With aluminium trichloride In dichloromethane Friedel-Crafts reaction; | 62% |
| With tetrachloromethane; aluminium trichloride | |
| aluminium trichloride In hexane |
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 75-36-5
acetyl chloride
A
- 102296-26-4
6-acetyl-1,1-dimethyl-4-tertbutylindane
B
- 13171-00-1
Celestolide
C
- 102296-45-7
1-(3,3-dimethylindan-5-yl)ethanone
D
- 102296-44-6
1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
| Conditions | Yield |
|---|---|
| With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given; | A n/a B 50.4% C n/a D n/a |
| With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given; |
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 75-36-5
acetyl chloride
A
- 13171-00-1
Celestolide
B
- 102296-45-7
1-(3,3-dimethylindan-5-yl)ethanone
| Conditions | Yield |
|---|---|
| With tetrachloromethane; aluminium trichloride |
- 38393-97-4
5-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-indene
- 75-36-5
acetyl chloride
- 13171-00-1
Celestolide
| Conditions | Yield |
|---|---|
| With aluminium trichloride; nitrobenzene; 1,2-dichloro-ethane |
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 75-36-5
acetyl chloride
A
- 102296-26-4
6-acetyl-1,1-dimethyl-4-tertbutylindane
B
- 13171-00-1
Celestolide
C
- 102296-45-7
1-(3,3-dimethylindan-5-yl)ethanone
D
- 133631-95-5
5-acetyl-1,1-dimethyl-6-tert-butylindane
| Conditions | Yield |
|---|---|
| With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given. Title compound not separated from byproducts; |
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 75-36-5
acetyl chloride
A
- 102296-26-4
6-acetyl-1,1-dimethyl-4-tertbutylindane
B
- 13171-00-1
Celestolide
C
- 102296-44-6
1-(1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-one
D
- 132684-99-2
6-acetyl-1,1-dimethyl-5-tert-butylindane
| Conditions | Yield |
|---|---|
| With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given. Title compound not separated from byproducts; |
- 7446-70-0
aluminium trichloride
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 98-95-3
nitrobenzene
- 107-06-2
1,2-dichloro-ethane
- 75-36-5
acetyl chloride
- 13171-00-1
Celestolide
- 7446-70-0
aluminium trichloride
- 3605-31-0
6-tert-butyl-1,1-dimethylindane
- 75-36-5
acetyl chloride
- 13171-00-1
Celestolide
- 253185-03-4, 253185-04-5
tert-butylbenzene
- 13171-00-1
Celestolide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 50 percent / AlCl3 / nitromethane 2: 62 percent / AlCl3 / CH2Cl2 View Scheme |
- 78-79-5
isoprene
- 13171-00-1
Celestolide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 50 percent / AlCl3 / nitromethane 2: 62 percent / AlCl3 / CH2Cl2 View Scheme |
Celestolide Chemical Properties
Molecular Structure of Celestolide (CAS NO.13171-00-1):
.gif)
IUPAC Name: 1-(6-tert-Butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
Canonical SMILES: CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C
InChI: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
InChIKey: IKTHMQYJOWTSJO-UHFFFAOYSA-N
Molecular Weight: 244.37186 [g/mol]
Molecular Formula: C17H24O
XLogP3-AA: 5
H-Bond Donor: 0
H-Bond Acceptor:1
EINECS: 236-114-4
Product Categories: Aromatics
FEMA: 3653
Appearance: White Solid
Melting Point: 68-70 °C
Index of Refraction: 1.508
Molar Refractivity: 76.16 cm3
Molar Volume: 255.1 cm3
Surface Tension: 32.6 dyne/cm
Density: 0.957 g/cm3
Flash Point: 125.5 °C
Enthalpy of Vaporization: 54.99 kJ/mol
Boiling Point: 309.1 °C at 760 mmHg
Vapour Pressure: 0.000652 mmHg at 25 °C
Classification Code: Cosmetics; Perfume
Celestolide Uses
Celestolide (CAS NO.13171-00-1) is used for fragrance compositions and perfumes with long-lasting fragrance.
Celestolide Specification
Celestolide (CAS NO.13171-00-1), its Synonyms are 1-(6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl)ethanone ; 4-Acetyl-6-butyl-1,1-dimethylindane ; 6-tert-Butyl-1,1-dimethyl-4-indanyl methyl ketone ; Ethanone, 1-(6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl)- ; FEMA No. 3653 ; Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl .
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