2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))-
Nootkatone
CAS: 4674-50-4
Molecular Formula: C15H22O
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))- - Names and Identifiers
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))- - Physico-chemical Properties
| Molecular Formula | C15H22O |
| Molar Mass | 218.33 |
| Density | 0,997 g/cm3 |
| Melting Point | 35-39°C |
| Boling Point | 125°C 0,5mm |
| Specific Rotation(α) | [α]20/D +182.0±5.0°, c = 1% in ethanol |
| Flash Point | 99°C |
| JECFA Number | 1398 |
| Water Solubility | Slightly soluble in ethanol and chloroform. Partly soluble in water. |
| Solubility | Insoluble in water, soluble in ethanol and grease. |
| Vapor Presure | 0.000358mmHg at 25°C |
| Appearance | Light yellow to yellow (Solid) |
| Color | White to Pale Yellow Low-Melting |
| BRN | 4676969 |
| Storage Condition | 2-8°C |
| Stability | Stable. Incompatible with strong oxidizing agents. |
| Refractive Index | n20/D 1.52 |
| MDL | MFCD00036591 |
| Physical and Chemical Properties | Colorless crystals (from petroleum ether), fresh orange. Melting Point 36-37 ° C., optical rotation [α]D 195.5 ° (in chloroform). Insoluble in water, soluble in ethanol and oil. Natural products are found in round grapefruit oil, bergamot oil, lemon oil, lime oil, citrus oil, red orange oil, and the like. |
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))- - Risk and Safety
| Safety Description | S23 - Do not breathe vapour. S24/25 - Avoid contact with skin and eyes. |
| WGK Germany | 2 |
| TSCA | Yes |
| HS Code | 29142990 |
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))- - Reference
| Reference Show more | 1. Huang mingping, Xie Shuilin, Dai Renke. Simultaneous determination of three kinds of isomers in compound jiubiying capsules by LC-MS/MS [J]. Journal of Guangdong Pharmaceutical College 2018 034(006):33-37 46. 2. Farha, arakkevettil Kabeer, et al. "Inhibition of multidrug-resistant foodborne staccoccus aureus biofilms by a natural terminology ()-nootkatone and related molecular mechanism. Food Control 112 (2020): 107154.https://doi.org/10.1016/j.foodcont.2020. 3. [IF = 5.548] Arakkaveettil Kabeer Farha et al."Inhibition of multidrug-resistant foodborne Staphylococcus aureus biofilms by a natural terpenoid ( )-nootkatone and related molecular mechanism."Food Control. 2020 Jun;112:107154 4. [IF=3.645] Yu Zhang et al."Qualitative and quantitative analysis of Alpiniae Oxyphyllae fructus by HPLC coupled to Fourier transform-ion cyclotron resonance mass spectrometry."Journal Of Separation Science. 2022 Jan 11 |
2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (4R-(4alpha,4aalpha,6beta))- - Reference Information
| FEMA | 3166 | NOOTKATONE |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| Introduction | Round pomelone is a sesquiterpene ketone isolated from grapefruit peel oil and Alaskan phellodendron oil. It is a colorless or light yellow oily liquid with a melting point of 35~36 ℃ and 185~186 ℃. Round pomelone has a long-lasting and strong citrus-like fruit aroma, which is typical of grapefruit at low dilution. |
| application | round pomelone is mainly used to prepare various citrus flavors. |
| toxicity | can be safely used in food (FDA,§ 1 72.515,2000). |
| use limit | FEMA: soft drinks, candy, 10.0 mg/kg. |
| use | GB 2760-1996 specifies food spices that are allowed to be used. used for content determination/identification/pharmacological experiment, etc. |
| Production method | It is obtained by oxidizing Valencia orange with tert-butyl chromate. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-10 22:29:15
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