基本情報
- CAS
106-72-9- 標準SMILES
CC(C)=CCCC(C)C=O- InChIKey
YGFGZTXGYTUXBA-UHFFFAOYSA-N- 分子式
- C9H16O
- 平均分子量
- 140.22 g/mol
- 単同位体質量
- 140.12011513
概要
5-Heptenal, 2,6-dimethyl- is a monounsaturated fatty aldehyde.
名称と識別子
- 優先名称
- (+-)-2,6-Dimethyl-5-heptenal
- IUPAC
- 2,6-dimethylhept-5-enal
- 現地名
- 2,6-ジメチル-5-ヘプテナール
- 英語名
- 2,6-Dimethyl-5-heptenal
- 分子式
- C9H16O
- 分子量
- 140.22
名称と別名
2,6-Dimethyl-5-heptenal2,6-Dimethylhept-5-enal106-72-9Melonal5-HEPTENAL, 2,6-DIMETHYL-FEMA No. 23892,6-Dimethylhept-5-en-1-alDTXSID8044753dimethyl heptenalNSC-78450MELOMORZ331YX9EL9
名称をさらに表示
2,6-ジメチル-5-ヘプテナール2,6-ジメチル-5-ヘプテン-1-アールメロナールメロナ-ル2，6-ジメチルヘプテン-5-アール2,6-ジメチルヘプト-5-エナール2,6-ジメチルヘプタ-5-エナールジメチルヘプテナールMELONYLFEMA 2389Natural MelonalELANALnsc78450
DTXCID6024753RefChem:4457002,6-DMH(+-)-2,6-dimethyl-5-heptenal203-427-2Bergamal2,6-Dimethyl-5-hepten-1-al2,6-Dimethyl-5-heptanal
データベース識別子
- CAS
106-72-9- PubChem CID
- 61016
- DTXSID
DTXSID8044753- ChEMBL
CHEMBL3184983- ChEBI
CHEBI:229323
物性
構造計算による物性
- XLogP
- 2.5
- 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
- 10
- 形式電荷
- 0
- 複雑度
- 121
実験および物理化学的性質
Chemical ClassesOther Classes -> Aldehydes
LipidsFatty Acyls [FA] -> Fatty aldehydes [FA06]
FragrancesFragrance Ingredient (2,6-Dimethyl-5-heptenal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.854
Flavoring AgentsEU Flavoring substances
Solubility
soluble in ethanol; insoluble in glycerol and water
1 ml in 1 ml 95% alcohol; 1 ml in 2 ml 70% alcohol (in ethanol)
Boiling Point116-124 °C (100 mm Hg)
Vapor Pressure0.76 [mmHg]
Refractive Index1.442-1.448
Physical Description
CBI; Dry Powder; Liquid; Liquid
Liquid; [Alfa Aesar MSDS]
pale yellow liquid with a melon-like odour
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 0.3% (5 of 1898) of reports.
Warning
H226 (86.6%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P272, P280, P302+P352, P303+P361+P353, P321, P333+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1898 reports by companies from 12 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: 5-Heptenal, 2,6-dimethyl-
Regulation (EC) No 1831/2003 (amended)
5-Heptenal, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 5-Heptenal, 2,6-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19314
5-Heptenal, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Category of C7-C9 aliphatic aldehydes and carboxylic acids: Members and supporting chemicals demonstrate low acute toxicity by oral, dermal, and inhalation exposures; toxicity in repeated-dose studies only at relatively high levels; no evidence of reproductive toxicity, developmental toxicity, or mutagenicity; [EPA ChAMP: Hazard Characterization] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (86.6%)
安全データ
- wgk
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
UsesUsed as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 8,500,000 - <10,000,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 83 consumer products that contain Dimethyl Heptenal in the following categories is provided:
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 Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
5-Heptenal, 2,6-dimethyl-: ACTIVE
応用分野
用途香料・香辛料
天然物の起源Reported found in lemon and lime peel oil, sudachi (Citrus sudachi H. ex. Shirai) and ginger.
使用It is used or fragrances designed to have a special fruity note tending towards melon, cucumber and pumpkin. It is mainly used perfuming agents.
一般的な説明2,6-Dimethyl-5-heptenal (melonal) and 5-heptenal undergo concerted ene reaction to form zwitterion that further reacts to give ene product.
関連反応
7 件
化合物ノート
読み込み中…