基本情報
- CAS
4437-51-8- 標準SMILES
CCC(=O)C(=O)CC- InChIKey
KVFQMAZOBTXCAZ-UHFFFAOYSA-N- 分子式
- C6H10O2
- 平均分子量
- 114.14 g/mol
- 単同位体質量
- 114.06807956
概要
3,4-Hexanedione is an alpha-diketone.
名称と識別子
- 優先名称
- 3,4-Hexanedione
- IUPAC
- hexane-3,4-dione
- 現地名
- 3,4-ヘキサンジオン
- 英語名
- 3,4-Hexanedione
- 分子式
- C6H10O2
- 分子量
- 114.14
名称と別名
3,4-HEXANEDIONE4437-51-8hexane-3,4-dioneDiethyl diketone3,4-hexane dione3,4-hexandioneCCRIS 6295DTXSID3047681UNII-4M4NPR5VGD4M4NPR5VGDEINECS 224-651-7NSC 23255
名称をさらに表示
3,4-ヘキサンジオン3,4-ヘキサジオンジプロピオニルジエチルジケトンヘキサン-3,4-ジオン3,4‐ヘキサンジオン3,4-ヘキサンジオン, 95%FEMA 3168BipropionylDIPROPIONYLHEXANDION 3,43,4-Hexandion3,4-Hexadione3,4-DIOXOHEXANE
NSC-23255DTXCID10276813,4-HEXANEDIONE [FHFI]DIETHYL-ALPHA,BETA-DIKETONERefChem:91251DIETHYL-.ALPHA.,.BETA.-DIKETONEInChI=1/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2HKVFQMAZOBTXCAZ-UHFFFAOYSA-N
データベース識別子
- CAS
4437-51-8- PubChem CID
- 62539
- DTXSID
DTXSID3047681- ChEMBL
CHEMBL1812853- ChEBI
CHEBI:88652- UNII
- 4M4NPR5VGD
- EC Number
- 224-651-7
- Nikkaji
- J26.128I
物性
構造計算による物性
- XLogP
- 0.5
- 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
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 91.1
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (3,4-Hexanedione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.941-0.950 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
slightly
almost insoluble in water; soluble in alcohol and oils; very soluble in propylene glycol
(in ethanol)
Boiling Point
123.00 to 125.00 °C. @ 760.00 mm Hg
130 °C
Melting Point-10 °C
Refractive Index1.408-1.413
Physical Description
Liquid
yellow oil
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
Danger
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, P316, 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 1602 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3,4-Hexanedione
Regulation (EC) No 1831/2003 (amended)
3,4-Hexadione: 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
- 1
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29141900
- risk_code
- 10-36/38-20
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 23-24/25-37/39-26-16
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 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
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3,4-Hexanedione: ACTIVE
応用分野
説明3,4-Hexanedione has a pungent, unpleasant odor reminiscent of butter and a taste similar to that of diacetyl. May be prepared synthetically by condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.
天然物の起源Reported found in cauliflower, coffee
一般的な説明The dermal irritation and sensitization potential of 3,4-hexanedione (used as constituents of synthetic flavoring agent) was studied using a murine model. The 3,4-hexanedione derivatives inhibited oxoglutarate transport.
調製方法
製造方法By condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.
上流・下流製品情報
上流原料
関連反応
7 件
化合物ノート
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