基本情報
- CAS
13019-20-0- 標準SMILES
CCCCC(=O)C(C)C- InChIKey
XYYMFUCZDNNGFS-UHFFFAOYSA-N- 分子式
- C8H16O
- 平均分子量
- 128.21 g/mol
- 単同位体質量
- 128.12011513
概要
2-Methyl-3-heptanone is a ketone.
名称と識別子
- 優先名称
- 2-Methyl-3-heptanone
- IUPAC
- 2-methylheptan-3-one
- 現地名
- 2-メチル-3-ヘプタノン
- 英語名
- 2-Methyl-3-heptanone
- 分子式
- C8H16O
- 分子量
- 128.21
名称と別名
2-METHYL-3-HEPTANONE2-Methylheptan-3-one3-Heptanone, 2-methyl-Butyl isopropyl ketone2-Methylheptanone-(3)UNII-CH4JHS76WYCH4JHS76WYEINECS 235-877-0NSC 21978NSC-21978DTXSID3073395FEMA NO. 4000
名称をさらに表示
2-メチル-3-ヘプタノン2-メチルヘプタン-3-オンブチルイソプロピルケトン2-methyl-heptan-3-oneMethylheptanone3-Heptanone,2-methyl-FEMA 4000Linezolid Impurity 1552-Methyl-3-heptanone>
XYYMFUCZDNNGFS-UHFFFAOYSA-2-METHYLBUTYL ISOPROPYL KETONE2-METHYLHEPTAN-3-ONE [FHFI]RefChem:88084DTXCID60339563-Heptanone, 2-methyl-(8CI)3-Heptanone, 2-methyl-(8CI)(9CI)2371-19-9
データベース識別子
- CAS
13019-20-0- PubChem CID
- 25611
- DTXSID
DTXSID3073395- ChEBI
CHEBI:195851- UNII
- CH4JHS76WY
- EC Number
- 235-877-0
- Nikkaji
- J133.675D
物性
構造計算による物性
- XLogP
- 2.4
- 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
- 4
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 84.6
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.811-0.821
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in fats
Miscible at room temperature (in ethanol)
Boiling Point158-160 °C
Refractive Index1.408-1.413
Physical DescriptionColourless to pale yellow liquid
物理化学的性質
- 融点
- -32.24 °C · -32.24°C (estimate)
- 沸点
- 158 · 158-160 °C (lit.)
- 比重(密度)
- 0.816 g/mL · 0.816 g/mL at 25 °C (lit.)
- FEMA
- 4000 · 4000 | 2-METHYLHEPTAN-3-ONE
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methylheptan-3-one: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
安全データ
- wgk
- 3
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29141900
- risk_code
- 10-36/37/38
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- safety_code
- 16-26-36/37/39
- hazard_class
- 3.2
- packing_group
- III
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
天然物の起源Reportedly present in Muscadine grapes (Vitis rotundifolia), cooked chicken and wine (white and rose).
使用2-Methyl-3-heptanone was used as an internal standard in dynamic headspace sampling, direct solvent extraction and vacuum simultaneous steam distillation–solvent extraction for sample preparation in volatile compound analysis in Thai soy sauce. It was used as an internal standard in the identification of volatile flavor compounds of stored nonfat dry milk using gas chromatography-olfactometry and aroma extract dilution analysis.
一般的な説明2-Methyl-3-heptanone is a colorless to light yellow liquid. It is one of the trace taste- and odor-causing organic compounds present in natural water.
上流・下流製品情報
上流原料
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