Celestolide supplier | CasNO.13171-00-1

Name
Celestolide
EINECS 236-114-4
CAS No. 13171-00-1
Article Data9
CAS DataBase
Density 0.957 g/cm³
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
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]-;
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

: 61813-34-1
6-tert-butyl-1,1-dimethyl-4-indancarboxylic acid

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: quinoline; CuO; copper-powder / 200 - 230 °C 2: AlCl3; CCl4 View Scheme

: 4912-92-9
1,1-dimethylindan

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: AlCl3; CS2 2: AlCl3; CCl4 View Scheme
Multi-step reaction with 2 steps 1: AlCl3; CS2 2: AlCl3; 1,2-dichloro-ethane; nitrobenzene View Scheme
Multi-step reaction with 2 steps 1: concentrated H2SO4 2: AlCl3; CCl4 View Scheme
Multi-step reaction with 2 steps 1: concentrated H2SO4 2: AlCl3; CCl4 View Scheme

: 2550-26-7
4-Phenyl-2-butanone

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: H2SO4 2: methyl magnesium bromide; diethyl ether 3: aqueous H2SO4 4: AlCl3; CCl4 View Scheme

: 65170-86-7
4-(4-tert-butylphenyl)butan-2-one

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: methyl magnesium bromide; diethyl ether 2: aqueous H2SO4 3: AlCl3; CCl4 View Scheme

: 72390-27-3
4-(4-tert-butyl-phenyl)-2-methyl-butan-2-ol

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous H2SO4 2: AlCl3; CCl4 View Scheme
Multi-step reaction with 2 steps 1: aqueous H2SO4 2: AlCl3; CCl4 View Scheme

: 38393-94-1
6-tert-butyl-3,3-dimethyl-1-indanone

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: N2H4+H2O; KOH; triethylene glycol / 210 °C 2: AlCl3; 1,2-dichloro-ethane; nitrobenzene View Scheme

: 1211-99-0
3-(4-tert-butyl-phenyl)propionic acid methyl ester

: 13171-00-1
Celestolide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: methyl magnesium bromide; diethyl ether 2: aqueous H2SO4 3: AlCl3; CCl4 View Scheme
Multi-step reaction with 3 steps 1: methyl magnesium bromide; diethyl ether 2: aqueous H2SO4 3: AlCl3; CCl4 View Scheme

: 13171-00-1
Celestolide

: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethanol

Conditions

Conditions	Yield
With methanol; sodium tetrahydroborate at 0℃; for 4.33333h; Time;	98.2%

: 13171-00-1
Celestolide

: 132567-92-1
6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-amine

Conditions

Conditions	Yield
With methanol; O-benzenesulfonyl-acetohydroxamic acid ethyl ester; toluene-4-sulfonic acid at 23℃; for 24h; Inert atmosphere;	95%
Multi-step reaction with 3 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating View Scheme

: 13171-00-1
Celestolide

: 1-(3-azido-6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Conditions

Conditions	Yield
With trimethylsilylazide; copper diacetate; (S,S)-4,4'-bis(phenylmethyl)-2,2',5,5'-tetrahydro-2,2'-bioxazole; N-fluorobis(benzenesulfon)imide In nitromethane at 30℃; for 24h; Inert atmosphere; Sealed tube;	92%
With sodium azide; iodosylbenzene; C32H46ClMnN2O2 In water; ethyl acetate at 23℃;	74%
With sodium azide; lithium perchlorate In acetic acid; acetonitrile at 25℃; for 10h; Inert atmosphere; Electrochemical reaction;	65%
With sodium azide; 1,10-Phenanthroline; manganese(II) fluoride; lithium perchlorate; trifluoroacetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone In acetic acid; 1,2-dichloro-ethane; acetonitrile at 35℃; for 21h; Inert atmosphere; Electrolysis; Irradiation; Schlenk technique;	51%

: 13171-00-1
Celestolide

: 1-(6-(tert-butyl)-3-chloro-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Conditions

Conditions	Yield
With dichloro(1,10-phenanthroline) copper(II); 1-azido-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one In acetonitrile at 20℃; for 48h; Reagent/catalyst; Solvent; Inert atmosphere; Sealed tube;	91%

: 13171-00-1
Celestolide

: 1-(6-(tert-butyl)-3-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Conditions

Conditions	Yield
With xanth-9-one; Selectfluor In acetonitrile at 60℃; for 0.15h; Inert atmosphere; Flow reactor; Irradiation;	88%
With (S,S)-chloro[2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N',O,O'-manganese; iodosylbenzene; triethylamine tris(hydrogen fluoride) In acetonitrile at 50℃; Reagent/catalyst; Temperature; Time; Schlenk technique; Inert atmosphere;	67%
With (S,S)-chloro[2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-[4,6-bis(1,1-dimethylethyl)phenolato]](2-)-N,N',O,O'-manganese; iodosylbenzene; triethylamine tris(hydrogen fluoride) In acetonitrile at 50℃; Schlenk technique; Inert atmosphere;
With dihydroxy-methyl-borane; bathophenanthroline; copper (I) acetate; lithium carbonate; N-fluorobis(benzenesulfon)imide In chlorobenzene at 45℃; for 16h; Glovebox; Inert atmosphere;

: 13171-00-1
Celestolide

: 101866-05-1
N-(6-tert-butyl-1,1-dimethylindan-4-yl)acetamide

Conditions

Conditions	Yield
With O-benzenesulfonyl-acetohydroxamic acid ethyl ester; toluene-4-sulfonic acid In water; acetonitrile at 23℃; for 24h; Inert atmosphere;	87%
Multi-step reaction with 2 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 View Scheme

: 2-(aminoxy)acetic acid hydrochloride

: 13171-00-1
Celestolide

: C19H27NO3

Conditions

Conditions	Yield
With sodium acetate In methanol at 20℃;	85.9%

: 13171-00-1
Celestolide

: 7-acetyl-5-tert-butyl-3,3-dimethyl-indan-1-one

Conditions

Conditions	Yield
With tert.-butylhydroperoxide In water; acetonitrile at 50℃; for 15h; Electrolysis;	74%
With tetra-O-acetyl riboflavin; ferrous perchlorate; oxygen In water; acetonitrile at 50℃; for 0.416667h; UV-irradiation; Flow reactor;	7%

: 13171-00-1
Celestolide

: 69739-34-0
t-butyldimethylsiyl triflate

: tert-butyl((1-(6-(tert-butyl)-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)vinyl)oxy)dimethylsilane

Conditions

Conditions	Yield
Stage #1: Celestolide With triethylamine In dichloromethane at 20℃; for 1h; Schlenk technique; Inert atmosphere; Stage #2: t-butyldimethylsiyl triflate In dichloromethane for 3h; Schlenk technique; Inert atmosphere;	70%

: 719-98-2
2-((trifluoromethyl)thio)isoindoline-1,3-dione

: 13171-00-1
Celestolide

: C18H23F3OS

Conditions

Conditions	Yield
With (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; potassium carbonate In acetonitrile at 20℃; for 12h; Inert atmosphere; Irradiation;	62%

: 13171-00-1
Celestolide

: (2,2’-bipyridine)Zn(CF3)2

: 1-(6-(tert-butyl)-1,1-dimethyl-3-(trifluoromethyl)-2,3-dihydro-1H-inden-4-yl)ethanone

Conditions

Conditions	Yield
With zinc diacetate; copper(l) cyanide; zinc trifluoromethanesulfonate; N-fluorobis(benzenesulfon)imide at 20℃; for 24h; Sealed tube; Inert atmosphere;	53%

: 3240-34-4
[bis(acetoxy)iodo]benzene

: 13171-00-1
Celestolide

: 7-acetyl-5-(tert-butyl)-3,3-dimethyl-2,3-dihydro-1H-inden-1-yl acetate

Conditions

Conditions	Yield
With 9-mesityl-1,3,6,8-tetramethoxy-10-phenylacridin-10-ium tetrafluoroborate In dichloromethane at 25 - 40℃; for 24h; Schlenk technique; Inert atmosphere; Irradiation;	41%

: 13171-00-1
Celestolide

: 61813-34-1
6-tert-butyl-1,1-dimethyl-4-indancarboxylic acid

Conditions

Conditions	Yield
With sodium hypochlorite; sodium hypobromide
With 1,4-dioxane; potassium hypobromite
With sodium hypobromide In 1,4-dioxane

: 13171-00-1
Celestolide

: 3247-65-2
4-ethyl-6-tert-butyl-1,1-dimethyl-indan

Conditions

Conditions	Yield
With methanol; platinum on activated charcoal; palladium dichloride Hydrogenation;

: 13171-00-1
Celestolide

: 814-49-3
diethyl chlorophosphate

: phosphoric acid 1-(6-tert-butyl-1,1-dimethyl-indan-4-yl)-vinyl ester diethyl ester

Conditions

Conditions	Yield
Stage #1: Celestolide With lithium diisopropyl amide In tetrahydrofuran at -78℃; Stage #2: diethyl chlorophosphate In tetrahydrofuran
Stage #1: Celestolide With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: diethyl chlorophosphate In tetrahydrofuran at -78 - 20℃; for 1h; Inert atmosphere;

: 13171-00-1
Celestolide

: 175136-27-3
1-(6-tert-butyl-1,1-dimethyl-indan-4-yl)-ethanone oxime

Conditions

Conditions	Yield
With pyridine; hydroxylamine hydrochloride In ethanol
With hydroxylamine hydrochloride; sodium acetate In ethanol at 90℃; for 2h; Sealed tube; Inert atmosphere;

: 13171-00-1
Celestolide

: 889444-00-2
(2E,4E)-6-(6-tert-Butyl-1,1-dimethyl-indan-4-ylamino)-3-methyl-hexa-2,4-dienoic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating 4: NaCNBH3; ZnCl2 / methanol View Scheme

: 13171-00-1
Celestolide

: 886861-94-5
(2E,4E)-6-[(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-isopropyl-amino]-3-methyl-hexa-2,4-dienoic acid ethyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating 4: NaCNBH3; ZnCl2 / methanol 5: K2CO3 / N,N-dimethyl-acetamide View Scheme

: 13171-00-1
Celestolide

: (2E,4E)-6-[(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-isopropyl-amino]-3-methyl-hexa-2,4-dienoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating 4: NaCNBH3; ZnCl2 / methanol 5: K2CO3 / N,N-dimethyl-acetamide 6: KOH / methanol View Scheme

: 13171-00-1
Celestolide

: (2E,4E)-6-[(6-tert-Butyl-1,1-dimethyl-indan-4-yl)-propyl-amino]-3-methyl-hexa-2,4-dienoic acid

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: NH2OH*HCl; pyridine / ethanol 2: SOCl2 / CH2Cl2 3: aq. HCl / ethanol / Heating 4: NaCNBH3; ZnCl2 / methanol 5: K2CO3 / N,N-dimethyl-acetamide 6: KOH / methanol View Scheme

Celestolide Chemical Properties

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

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 .

Product Name

Celestolide

Synthetic route

Celestolide Chemical Properties

Celestolide Uses

Celestolide Specification

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