CAS No.13171-00-1,Celestolide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13171-00-1
Name:	Celestolide
Article Data:	9

Formula:	C₁₇H₂₄O
Molecular Weight:	244.377
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]-;
EINECS:	236-114-4
Density:	0.957 g/cm³
Melting Point:	68-70 °C
Boiling Point:	309.1 °C at 760 mmHg
Flash Point:	125.5 °C
Solubility:	3.29mg/L at 24℃
Appearance:	White solid
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	17.07000
LogP:	4.41050

Synthetic route

: 3605-31-0
6-tert-butyl-1,1-dimethylindane

: 75-36-5
acetyl chloride

: 13171-00-1
Celestolide

Conditions

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

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;

...Expand

: 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

Conditions	Yield
With tetrachloromethane; aluminium trichloride

...Expand

: 38393-97-4
5-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-indene

: 75-36-5
acetyl chloride

: 13171-00-1
Celestolide

Conditions

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

Conditions	Yield
With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given. Title compound not separated from byproducts;

...Expand

: 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

Conditions	Yield
With aluminium trichloride In various solvent(s) at 0 - 5℃; for 1h; Further byproducts given. Title compound not separated from byproducts;

...Expand

: 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

...Expand

: 7446-70-0
aluminium trichloride

: 3605-31-0
6-tert-butyl-1,1-dimethylindane

: 75-36-5
acetyl chloride

CCl2: CCl2

: 13171-00-1
Celestolide

...Expand

: 253185-03-4, 253185-04-5
tert-butylbenzene

: 13171-00-1
Celestolide

Conditions

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

Conditions	Yield
Multi-step reaction with 2 steps 1: 50 percent / AlCl3 / nitromethane 2: 62 percent / AlCl3 / CH2Cl2 View Scheme

Raw Materials

107-06-2

75-36-5

98-95-3

65170-86-7

Downstream Products

3605-31-0

Total:90 Page 1 of 3 1 2 3 Next>>

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Chemistry

Molecular Structure of Celestolide (CAS NO.13171-00-1):

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 cm³Surface 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

Uses

Celestolide (CAS NO.13171-00-1) is used for fragrance compositions and perfumes with long-lasting fragrance.

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 .