5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
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5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
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CAS No:
15356-74-8
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Formula:
C11H16O2
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Chemical Name:
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
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Synonyms:
2(4H)-Benzofuranone,5,6,7,7a-tetrahydro-4,4,7a-trimethyl-;5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone;2-Hydroxy-2,6,6-trimethylcyclohexylidene-1-acetic acid lactone;(2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone;2,4,5,6,7,7a-Hexahydro-4,4,7a-trimethylbenzofuran-2-one;4,5,7,7a-Tetrahydro-4,4,7a-trimethyl-2(6H)-benzofuranone;9-Oxa-1,5,5-trimethylbicyclo[4.3.0]non-6-en-8-one;Dihydroactinolide;(±)-Dihydroactinidiolide;Dihydroactindiolide;5,8,7,7-Tetrahydro-4,4,7a-trimethyl-α-benzofuranone;5,6,7,7α-Tetrahydro-4,4,7α-trimethyl-2(4H)-benzofuranone;19432-05-4
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CAS No:
Description
(+/–)-(2,6,6-Trimethyl-2-hydroxycyclohexylidene) acetic acid gamma-lactone has a powerful musky or coumarin like odor. As this compound is formed from photooxidation of carotene-like structures, its taste is related to certain fruit types at their peak of ripeness.
Clear, colourless liquid; musky or coumarin-like aroma
Dihydroactinidiolide is a member of benzofurans.
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone Basic Attributes
180.24354
180.24
239-390-4
357087
Characteristics
26.3
2.2
1.05
40-41 °C
63 °C @ Press: 0.01 Torr
120℃
1.504
600.6 mg/L @ 25 °C (est)|Insoluble in water; soluble in nonpolar solvents|soluble (in ethanol)
0.00147mmHg at 25°C
Safety Information
P264, P270, P301+P310, P321, P330, P405, P501
H300
|Danger|H300 (99.94%): Fatal if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 1549 companies from 2 notifications to the ECHA C&L Inventory.|H300 (99.28%): Fatal if swallowed [Danger Acute toxicity, oral]|Aggregated GHS information provided by 138 companies from 2 notifications to the ECHA C&L Inventory.
5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone Use and Manufacturing
DA was synthesized by protocol followed by previous report of Schihiko et al. [32]. In brief, 1 mol of beta-Ionone (Alfa Aesar, 96%) and 2 mol of m-chloroperoxybenzoic acid (SRL, pure 55-75%) were dissolved in 10 ml of dichloromethane (DCM). The mixture was maintained at 2-5 C for 24 h with continuous stirring (Scheme 1).The product was purified by adding sodium thiosulfate to remove excess of acid. The product was subsequently subjected to alkaline hydrolysis to obtain benzofuranol which was further oxidized with chromic anhydride to a substance that was purified by flash chromatography (CH2Cl2/MeOH 15:1) yielded DA (220 mg, 85%) as a waxy solid. The products obtained were characterized by spectroscopic methods such as FTIR, 1H NMR, 13C NMR and elemental analysis and have been matched by previously reported samples [26]. 1H NMR(500 MHz, DMSO-d6), delta 5.75 (s, 1H, CH, alkenes), 1.65 (m, 2H, CH2), 1.50 (s, 3H, CH3), 1.37 (m, 1H, CH2), 1.35 (m, 1H, CH2), 1.22 (s, 3H, CH3), and 1.18 (s, 3H, CH3). 13C NMR (500 MHz, DMSO-d6), delta 19.5, 23.3, 23.2, 29.6, 37.3, 40.6, 41.4, 86.6, 112.3, 172.0, and 182.8. Anal.Calcd for C35H54O5: C, 75.77; H, 9.81; O, 14.42. Found: C, 75.71; H, 9.90; O, 14.41
Flavors for drinks and tobacco
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-: ACTIVE
Food additives -> Flavoring Agents
Flavoring Agents
Computed Properties
Molecular Weight:180.24
XLogP3:2.2
Hydrogen Bond Acceptor Count:2
Exact Mass:180.115029749
Monoisotopic Mass:180.115029749
Topological Polar Surface Area:26.3
Heavy Atom Count:13
Complexity:289
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone
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