基本情報
- CAS
113486-29-6- 標準SMILES
CCCCCC(=O)C(C)C(C)=O- InChIKey
BGVBGAIWXAXBLP-UHFFFAOYSA-N- 分子式
- C10H18O2
- 平均分子量
- 170.25 g/mol
- 単同位体質量
- 170.13067981
概要
3-methylnonane-2,4-dione is a beta-diketone that is 3-methylnonane substituted by oxo groups at positions 2 and 4. It has a role as a flavouring agent and a plant metabolite. It is a methyl ketone and a beta-diketone.
名称と識別子
- 優先名称
- 3-Methyl-2,4-nonanedione
- IUPAC
- 3-methylnonane-2,4-dione
- 現地名
- 3-メチルノナン-2,4-ジオン
- 英語名
- 3-Methyl-nonane-2,4-dione
- 分子式
- C10H18O2
- 分子量
- 170.25
名称と別名
113486-29-63-Methyl-2,4-nonanedione2,4-Nonanedione, 3-methyl-854O7EVF99FEMA NO. 4057DTXSID10869569RefChem:94717DTXCID40817533601-256-13-methylnonane-2,4-dione3-methyl-2,4-nonandioneMFCD08741451
名称をさらに表示
3-メチルノナン-2,4-ジオン3-メチル-2,4-ノナンジオン3-methyl-2,4-nonadione3-Methyl-nonane-2,4-dionemethylnonanedione,3-methyl-2,4-nonanedione
methyl nonane dione3-Methylnonane-2,4-dione (>80%)UNII-854O7EVF993-METHYLNONAN-2,4-DIONE3-Methyl-2,4-nonandion2,4-Nonanedione, 3-methylSCHEMBL440884SCHEMBL29067119
データベース識別子
- CAS
113486-29-6- PubChem CID
- 529481
- DTXSID
DTXSID10869569- ChEBI
CHEBI:180202- UNII
- 854O7EVF99
- EC Number
- 601-256-1、926-085-2
- Nikkaji
- J518.622F
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 6
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 161
実験および物理化学的性質
FragrancesFragrance Ingredient (3-Methyl-2,4-nonedione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.923-0.927
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in hexane, diethylether; insoluble in water
Soluble (in ethanol)
Boiling Point
235.00 to 236.00 °C. @ 760.00 mm Hg
51-53 °C (1 mm Hg)
Refractive Index1.448-1.454
Physical DescriptionColourless to yellowish liquid; Fruity aroma with vanilla top notes
物理化学的性質
- 沸点
- 238 ℃ · 238℃
- 比重(密度)
- 0.904 · 0.904
- FEMA
- 4057 · 4057 | 3-METHYL-2,4-NONANEDIONE
- 闪点
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 99% (98 of 99) of all reports.
Not Classified
Aggregated GHS information provided per 99 reports by companies from 3 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2,4-Nonanedione, 3-methyl-
Regulation (EC) No 1831/2003 (amended)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
2,4-Nonanedione, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2914.19.0000
- 化審法
- 新規公示化学物質（2011年4月1日以降届出）
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2,4-Nonanedione, 3-methyl-: ACTIVE
応用分野
天然物の起源Reported present in dried green and black teas as well as dried parsley and dried spinach, Chinese green tea powder, Japanese green tea, boiled carp, soybean oil, black tea and achovy.
使用3-Methylnonane-2,4-dione is a compound that possesses a butter-like and beany off flavour that is a result of flavour reversion of soya-bean oil. 3-Methylnonane-2,4-dione is also present in Japanese green tea and pressure-cooked hen meat.
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