基本情報
- 標準SMILES
CC1CCC(C(C)C)C(=O)C1- InChIKey
NFLGAXVYCFJBMK-UHFFFAOYSA-N- 分子式
- C10H18O
- 平均分子量
- 154.25 g/mol
- 単同位体質量
- 154.1357652
概要
P-menthan-3-one is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a volatile oil component and a plant metabolite.
名称と識別子
- 優先名称
- p-Menthan-3-one
- IUPAC
- 5-methyl-2-propan-2-ylcyclohexan-1-one
- 現地名
- p-メンタン-3-オン
- 英語名
- Menthone
- 分子式
- C10H18O
- 分子量
- 154.25
名称と別名
名称をさらに表示
データベース識別子
- CAS
10458-14-7、18309-28-9、491-07-6- PubChem CID
- 6986
- DTXSID
DTXSID80859154- ChEMBL
CHEMBL1719455- ChEBI
CHEBI:36742- EC Number
- 207-727-4、233-944-9、242-194-1、905-013-3
- Nikkaji
- J633E
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 149
実験および物理化学的性質
Fragrances
Fragrance Ingredient (d,l-Isomenthone) -> IFRA transparency List
Fragrance Ingredient (Menthone) -> IFRA transparency List
Flavoring Agents
EU Flavoring substances
EU Flavoring substances
物理化学的性質
- 融点
- -6 °C · -6 °C
- 沸点
- 85 · 85-88 °C/12 mmHg (lit.)
- 比重(密度)
- 0.896 g/mL · 0.896 g/mL at 20 °C (lit.)
- 屈折率
- 20 · n20/D 1.450
- FEMA
- 2667 · 2667 | MENTHONE
- 闪点
- 69 °C · 69 °C
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- 外見
- 液体
- 色
- 無色透明
- 比重
- 0.9 · 0.90
- 臭い (Odor)
- ミント系
- 水溶解度
- 水にわずかに溶ける
- JECFA Number
- 429 · 429
- BRN
- 774527 · 774527
- 主な用途
- 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
- 化粧品成分の機能
- 香料
- InChI
- 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3
- InChIKey
- NFLGAXVYCFJBMK-UHFFFAOYSA-N
- SMILES
- CC(C)C1CCC(C)CC1=O
- LogP
- 2.63 · 2.63
- CAS データベース
- 10458 · 10458-14-7(CAS DataBase Reference)
- NISTの化学物質情報
- 5 · Cyclohexanone, 5-methyl-2-(1-methylethyl)-(10458-14-7)
- EPAの化学物質情報
- 5 · Cyclohexanone, 5-methyl-2-(1-methylethyl)- (10458-14-7)
化学的性質
化学的特性Menthone exists as two stereoisomers, trans-menthone and cis-isomenthone, each of which occurs as a pair of enantiomers, due to the two asymmetric centers present in the molecule. Both stereoisomers occur in many essential oils, often as a single enantiomer species. A particularly high concentration (sometimes >50%) is found in oils from Mentha species.Thementhones are colorless liquids that possess a typically minty odor; the odor of isomenthone is slightly musty.They have a strong tendency to interconvert and are, therefore, difficult to obtain in high purity. Industrial products aremixtures of varying composition. The menthones are converted into the corresponding menthols by means of hydrogenation; for example, ()-menthone yields (+)-neomenthol and ()-menthol. ()-Menthone can be obtained by distillation of dementholized cornmint oil or by oxidation of ()-menthol (e.g., with chromic acid). Dehydrogenation of ()- menthol (e.g., with copper chromite) yields a mixture of ()-menthone and (+)- isomenthone. rac-Menthone is prepared analogously to rac-menthol. However, it can also be synthesized by hydrogenation of thymol in the presence of palladium–carbon catalysts . Menthone and isomenthone are used for synthetic peppermint oils and bases.
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 5.3% (87 of 1631) of reports.
Warning
H315 (88.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1631 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
危険有害性情報
Regulatory Information
Chemical: Cyclohexanone, 5-methyl-2-(1-methylethyl)-, cis-
Regulation (EC) No 1831/2003 (amended)
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 03-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10792
2-Isopropyl-5-methylcyclohexanone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (88.8%)
Flam. Liq. 3 (86.3%)
Skin Irrit. 2 (50%)
Skin irritation - category 2
安全データ
- wgk
- 3
- rtecs
- OS9541500
- ridadr
- NA 1993 / PGIII
- hs_code
- 29142990
- risk_code
- 22-36-43-52/53
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- safety_code
- 24/25-61-36/37-26
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Resp. Sens. 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
Household Products
Information on 11 consumer products that contain Isomenthone in the following categories is provided:
Information on 9 consumer products that contain P-Menthanone in the following categories is provided:
Use Classification
Fragrance Ingredients
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Not Known or Reasonably Ascertainable
Cyclohexanone, 5-methyl-2-(1-methylethyl)-, (2R,5R)-rel-: ACTIVE
応用分野
使用Menthone has been used in the following studies:To prepare the model flavor mix in a study to investigate the release of various aroma compounds in xanthan-thickened food model systems having different viscosities. As standard in the quantification of volatile constituents and odour-activity value (OAV) in ′Marion′ and ′Black Diamond′. Modified semisolid agar antifungal susceptibility method (SAAS) to investigate the anti-fungal activities of various cyclic terpenes against Fusarium verticillioides MRC 826.
一般的な説明Menthone is a cyclic oxygenated terpene and its antioxidant potential has been evaluated. It is one of the key active component of Danshu capsule (DSC), a medicinal compound in traditional Chinese medicine.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義本品は、次の化学式で表される有機化合物である。
関連反応
関連ノート
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