基本情報
- 標準SMILES
CC1=C(O)C(=O)CC1- InChIKey
CFAKWWQIUFSQFU-UHFFFAOYSA-N- 分子式
- C6H8O2
- 平均分子量
- 112.13 g/mol
- 単同位体質量
- 112.0524295
概要
Cyclotene is a metabolite found in or produced by Saccharomyces cerevisiae.
名称と識別子
- 優先名称
- 2-Hydroxy-3-methyl-2-cyclopenten-1-one
- IUPAC
- 2-hydroxy-3-methylcyclopent-2-en-1-one
- 現地名
- 2-ヒドロキシ-3-メチル-2-シクロペンテノン
- 英語名
- Methyl cyclopentenolone
- 分子式
- C6H8O2
- 分子量
- 112.13
名称と別名
名称をさらに表示
データベース識別子
- CAS
80-71-7- PubChem CID
- 6660
- DTXSID
DTXSID4035128- UNII
- 627E92X64B
- EC Number
- 201-303-2
- Nikkaji
- J10.510D
物性
構造計算による物性
- XLogP
- 0.3
- 極性表面積
- 37.3 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 156
実験および物理化学的性質
物理化学的性質
- 融点
- 104 · 104-108°C
- 沸点
- 170.05 °C · 170.05°C (rough estimate)
- 比重(密度)
- 1.0795 · 1.0795 (rough estimate)
- 蒸気圧
- 2.1 hPa · 2.1hPa at 20℃
- FEMA
- 2700 · 2700 | METHYLCYCLOPENTENOLONE
- 屈折率
- 1.4532 · 1.4532 (estimate)
- 闪点
- 100 °C · 100°C
- 貯蔵温度
- 2 °C · Store at +2°C to +8°C.
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 9.21 · 9.21±0.20(Predicted)
- 外見
- crystals
- 色
- 白色の結晶性粉末または微結晶
- 臭い (Odor)
- 1 %。キャラメルメープルシロップ · ジプロピレングリコール中1.00%。キャラメルメープルシロップ
- においのタイプ
- キャラメル状
- 由来生物
- synthetic
- JECFA Number
- 418 · 418
- 主な用途
- フレーバーそして香料
- 化粧品成分の機能
- 香料
- InChI
- 1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3
- InChIKey
- CFAKWWQIUFSQFU-UHFFFAOYSA-N
- SMILES
- CC1CCC(=O)C1=O
- LogP
- 0.4 at · 0.4 at 25℃
- CAS データベース
- 80 · 80-71-7(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-(80-71-7)
- EPAの化学物質情報
- Maple lactone (80-71-7)
化学的性質
化学的特性Methyl cyclopentenolone occurs in beechwood tar and has a caramel-like (burnt sugar) odor. It has been identified as a flavor component in food. Crystals of the compound usually contain 1 mol of water. Synthetic routes of production are of limited importance in comparison with isolation from beechwood tar. Homologs of cyclotene such as 3-ethyl-2-hydroxy-2-cyclopenten-1-one, C7H10O2, Mr 126.16, 2-hydroxy-3,4-dimethyl-2-cyclopenten-1-one, C7H10O2, Mr 126.16, and 2-hydroxy-3,5-dimethyl-2-cyclopenten-1-one, C7H10O2, Mr 126.16, are also used as flavor ingredients and have similar caramel-like properties. Cyclotene and its homologs are frequently used in flavor compositions for its caramel note, for example, in beverages and in confectionery.
安全と法規制
GHS分類
GHS Classification
Not Classified
Aggregated GHS information provided per 1763 reports by companies from 8 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-
Regulation (EC) No 1831/2003 (amended)
2-Cyclopenten-1-one, 2-hydroxy-3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Cyclopenten-1-one, 2-hydroxy-3-methyl- 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)
REACH registered substance: 2-hydroxy-3-methylcyclopent-2-enone (EC: 201-303-2)
Cylcotene: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GY7298000
- hs_code
- 29144090
- risk_code
- 36/37/38-43
- 化審法
- (3)-2406
- hazard_code
- Xi
- safety_code
- 26-36/37-24/25-22
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2-Cyclopenten-1-one, 2-hydroxy-3-methyl-: ACTIVE
応用分野
用途カスタードプリンのカラメルソース部分に似た、甘く焦げたにおいがあることから、食品や飼料添加物、衣料用洗剤、 電子たばこの香料として幅広く使用されている。また、日本の環境省告示の「臭気指数及び臭気排出強度の算定の方法」における基準臭液に採用されている。木材の薫煙処理により生じ、殺菌?防腐効果をもたらすとの説もある。
天然物の起源Reported to be found during the dry distillation of wood and in the corresponding tar oil. It has also been identified in fenugreek (FenaroWs Handbook of Flavor Ingredients, 1975).
使用Methyl Cyclopentenolone is a flavoring agent that is a white crys- talline powder. it has a nutty odor suggesting a maple-licorice aroma when diluted. it is soluble in alcohol and propylene glycol, slightly soluble in most fixed oils, and sparingly soluble in water. it is obtained by synthesis. it is also termed 3-methyl-cyclopentane-1,2-dione.
一般的な説明Methyl cyclopentenolone is one of the flavor compounds of maple syrup, coffee oil and wood smoke. It is reported to be one the key aroma compounds in Wasanbon sugar, contributing to the maple-like flavor. Methyl cyclopentenolone is also one of the major volatile compound formed during the thermal degradation of glucose.
調製方法
製造方法By ketonic hydrolysis of the corresponding dicarboxylic ester (Arctander, 1969)
上流・下流製品情報
上流原料
サプライヤー50 社
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