Tonalide supplier | CasNO.21145-77-7

Name
6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALIN
EINECS 244-240-6
CAS No. 21145-77-7
Density 0.919 g/cm³
Solubility 2.5 mg l-1 (e)
Melting Point 55 °C
Formula C₁₈H₂₆O
Boiling Point 356.8 °C at 760 mmHg
Molecular Weight 258.404
Flash Point 149.9 °C
Transport Information
Appearance Off-white powder
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 2'-Acetonaphthone,5',6',7',8'-tetrahydro-3',5',5',6',8',8'-hexamethyl- (8CI);6-Acetyl-1,1,2,4,4,7-hexamethyltetralin;7-Acetyl-1,1,3,4,4,6-hexamethyltetralin;7-Acetyl-1,1,3,4,4,6-hexamethyltetraline;AHMT;AHMT (perfume);AHTN;Extralide;Fixolide;Musk tonalid;NSC 19550;Tentarome;Tetralide;Tonalid;1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)ethanone;1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone;ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-;
PSA 17.07000
LogP 4.79260

Tonalide Specification

The Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-, with the CAS registry number 21145-77-7 and EINECS registry number 244-240-6, has the systematic name of 1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethanone. It is a kind of off-white powder, and belongs to the product category of Aromatics. And the molecular formula of this chemical is C₁₈H₂₆O. What's more, it is usually used for non-alcoholic perfumes.

The physical properties of Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)- are as followings: (1)ACD/LogP: 6.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.37; (4)ACD/LogD (pH 7.4): 6.37; (5)ACD/BCF (pH 5.5): 40747.79; (6)ACD/BCF (pH 7.4): 40747.79; (7)ACD/KOC (pH 5.5): 69421.74; (8)ACD/KOC (pH 7.4): 69421.74; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 81.24 cm³; (15)Molar Volume: 280.8 cm³; (16)Polarizability: 32.2×10^-24cm³; (17)Surface Tension: 30.8 dyne/cm; (18)Density: 0.919 g/cm³; (19)Flash Point: 149.9 °C; (20)Enthalpy of Vaporization: 60.21 kJ/mol; (21)Boiling Point: 356.8 °C at 760 mmHg; (22)Vapour Pressure: 2.86E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c(cc2c(c1)C(CC(C)C2(C)C)(C)C)C)C
(2)InChI: InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
(3)InChIKey: DNRJTBAOUJJKDY-UHFFFAOYAK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)	Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998.
rat	LD50	oral	570mg/kg (570mg/kg)	Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998.
rat	LD50	skin	7940mg/kg (7940mg/kg)	Deutsche Lebensmittel - Rundschau. Vol. 94, Pg. 268, 1998.

Product Name

6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALIN

Tonalide Specification

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