基本情報
- CAS
35158-25-9- 標準SMILES
CC(C)CC=C(C=O)C(C)C- InChIKey
IOLQAHFPDADCHJ-UHFFFAOYSA-N- 分子式
- C10H18O
- 平均分子量
- 154.25 g/mol
- 単同位体質量
- 154.13576519
名称と識別子
- 優先名称
- 2-Isopropyl-5-methyl-2-hexenal
- IUPAC
- 5-methyl-2-propan-2-ylhex-2-enal
- 現地名
- 2-イソプロピル-5-メチル-2-ヘキセナール
- 英語名
- 2-Isopropyl-5-methyl-2-hexenal
- 分子式
- C10H18O
- 分子量
- 154.25
名称と別名
35158-25-95-methyl-2-propan-2-ylhex-2-enal5-Methyl-2-isopropyl-2-hexenal2-Hexenal, 5-methyl-2-(1-methylethyl)-2-Isopropyl-5-methylhex-2-enalFEMA No. 34062-Hexenal, 2-isopropyl-5-methyl-2-Isopropyl-5-methyl-2-hexen-1-al7F8Q5STQ11RefChem:87286252-406-42-Isopropyl-5-methyl-2-hexenal
名称をさらに表示
2-イソプロピル-5-メチル-2-ヘキセナール2-イソプロピル-5-メチル-2-ヘキセナール, CIS + TRANS2-イソプロピル-5-メチル-2-ヘキセナール, cis + trans, 96%FEMA 3406ISODIHYDROLAVANDULYL ALDEHYDECocoaaldehydeCacao aldehydeISODIHYDRO LAVANDULALMETHYL JASMONATE 95+%Isopropyl-5-Methyl-2-hNatural Cocoa Aldehyde
(e)-2-isopropyl-5-methyl-2-hexenalPregabalin Impurity N48Pregabalin Impurity 164SCHEMBL459468orb3029155DTXSID5067891AKOS0252432615-methyl-2-(propan-2-yl)hex-2-enal
データベース識別子
- CAS
35158-25-9- PubChem CID
- 37066
- DTXSID
DTXSID5067891- EC Number
- 252-406-4
物性
構造計算による物性
- XLogP
- 2.9
- 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
- 11
- 形式電荷
- 0
- 複雑度
- 143
実験および物理化学的性質
FragrancesFragrance Ingredient (2-Isopropyl-5-methyl-2-hexenal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.840-0.846
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water
soluble (in ethanol)
Boiling Point189 °C
Refractive Index1.448-1.454
Physical DescriptionPale yellow liquid; powerful woody, herbaceous aroma
物理化学的性質
- 沸点
- 189 °C · 189 °C(lit.)
- 比重(密度)
- 0.845 g/mL · 0.845 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.452(lit.)
- FEMA
- 3406 · 3406 | 2-ISOPROPYL-5-METHYL-2-HEXENAL
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 < 0.1% (1 of 1450) of reports.
Warning
H315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1450 reports by companies from 11 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2-Hexenal, 5-methyl-2-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 2-isopropyl-5-methylhex-2-enal (EC: 252-406-4)
2-Hexenal, 5-methyl-2-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (> 99.9%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MP6450000
- ridadr
- 1989
- 毒性
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg
- risk_code
- 10-36/37/38
- hazard_code
- Xi
- safety_code
- 16-26-36
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
化学と産業
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information2-Hexenal, 5-methyl-2-(1-methylethyl)-: ACTIVE
応用分野
説明The derivatives are concrete and absolute. The concrete is prepared in approximately 1.5 to 2.0% yields by solvent extraction (ben zene, petroleum ether) of the freshly cut flowering herb. It is a dark-green, viscous mass. An absolute is obtained in approxi mately 45% yields by distillation of the concrete with diethylene glycol.
天然物の起源Reported found in cocoa
一般的な説明2-Isopropyl-5-methyl-2-hexenal is a volatile aroma constituent of malted barley and roasted coffee beans. It can be formed via Maillard reaction between leucine and 3-methylbutanal.
調製方法
製造方法By aldol condensation of isovaleraldehyde
上流・下流製品情報
上流原料
サプライヤー98 社
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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