基本情報
- CAS
3848-24-6- 標準SMILES
CCCC(=O)C(C)=O- InChIKey
MWVFCEVNXHTDNF-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
2,3-hexanedione is a yellow liquid. Sharp penetrating odor in high concentrations. Sweet, aromatic odor when diluted. (NTP, 1992)
名称と識別子
- 優先名称
- 2,3-Hexanedione
- IUPAC
- hexane-2,3-dione
- 現地名
- メチルプロピルジケトン
- 英語名
- 2,3-HEXANEDIONE
- 分子式
- C6H10O2
- 分子量
- 114.14
名称と別名
2,3-HEXANEDIONE3848-24-6hexane-2,3-dioneAcetylbutyrylAcetyl butyrylMethyl propyl diketoneFEMA No. 2558DTXSID2047066559ANR3NVSNSC-31665DTXCID0027066CHEBI:87583
名称をさらに表示
プロピルメチルジケトン2,3-ヘキサンジオンアセチルブチリルヘキサン-2,3-ジオンメチルプロピルジケトン2,3-ヘキサンジオン, 94%FEMA 2558Hexan-2,3-dionmethylpropyldiketonePropylmethyl diketone2 3-HEXANEDIONE 90+%
RefChem:81914223-350-8HexanedioneButyryl acetyl2,3-hexandione2,3-HexanodioneMethyl propyl glyoxalMFCD00009398
データベース識別子
- CAS
3848-24-6- PubChem CID
- 19707
- DTXSID
DTXSID2047066- ChEMBL
CHEMBL3187497- ChEBI
CHEBI:87583- UNII
- 559ANR3NVS
- EC Number
- 223-350-8
- Nikkaji
- J64.761F
物性
構造計算による物性
- XLogP
- 0.4
- 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
- 105
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (2,3-Hexanedione) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.934 at 66 °F (NTP, 1992) - Less dense than water; will float
0.930-0.950
Flavoring AgentsEU Flavoring substances
Solubility
less than 1 mg/mL at 72 °F (NTP, 1992)
slightly
slightly soluble in water; soluble in propylene glycol, alcohol, and oils
(in ethanol)
Flash Point83 °F (NTP, 1992)
Boiling Point
262 °F at 760 mmHg (NTP, 1992)
128.00 °C. @ 760.00 mm Hg
128 °C
Melting Point-30.00 °C. @ 760.00 mm Hg
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, P260, 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 1508 reports by companies from 14 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: 2,3-Hexanedione
2,3-Hexanedione: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Reactive GroupKetones
Reactivity AlertsHighly Flammable
Reactivity Profile2,3-HEXANEDIONE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsHighly flammable. Insoluble in water.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2,3-Hexanedione: ACTIVE
応用分野
説明2,3-Hexanedione has a powerful, creamy, sweet, and buttery odor (less than diacetyl) and a buttery, cheese taste. It may be synthesized from propionyl aldehyde condensed over ethyl acetylacetate;the resulting product is then oxidized (H2O2 and sodium tungstate), hydrolyzed, and finally decarboxylated to 2,3-hexanedione; from methyl butyl ketone and ethyl propyl ketone by way of the monoxime; also from acetoxy mesityl oxide.
天然物の起源Reported found in fermented soybean, peach, roasted chicken, beer, coffee, shoyu and clam.
使用2,3-Hexanedione is used to evaluate the influence of xanthan concentration on the release of aroma compounds in xanthan-thickened food model systems. It reacts with ethylenediamine to yield macrocyclic tetradentate 12-membered nitrogen donor (N4) ligand.
一般的な説明Yellow liquid. Sharp penetrating odor in high concentrations. Sweet, aromatic odor when diluted.
調製方法
製造方法From propionyl aldehyde condensed over ethyl acetylacetate; the resulting product is then oxidized (H2O2 and sodium tungstate), hydrolyzed and finally decarboxylated to 2,3-dexanedione; from methyl butyl ketone and ethyl propyl ketone by way of the monoxime; also from acetoxy mesityl oxide
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