基本情報
- CAS
1604-28-0- 標準SMILES
CC(=O)/C=C/C=C(C)C- InChIKey
KSKXSFZGARKWOW-GQCTYLIASA-N- 分子式
- C8H12O
- 平均分子量
- 124.18 g/mol
- 単同位体質量
- 124.088815
概要
6-Methyl-3E,5-heptadien-2-one is an enone.
名称と識別子
- 優先名称
- 6-Methyl-3,5-heptadien-2-one
- IUPAC
- (3E)-6-methylhepta-3,5-dien-2-one
- 現地名
- (3E)-6-メチル-3,5-ヘプタジエン-2-オン
- 英語名
- (E)-6-Methyl-3,5-heptadien-2-one
- 分子式
- C8H12O
- 分子量
- 124.18
名称と別名
1604-28-06-METHYL-3,5-HEPTADIEN-2-ONE16647-04-4(3E)-6-methylhepta-3,5-dien-2-oneMethylheptadienone3,5-Heptadien-2-one, 6-methyl-METHYL HEPTADIENONE2-methyl-2,4-heptadien-6-one6-Methylhepta-3,5-diene-2-one3,5-Heptadien-2-one, 6-methyl-, (E)-6-Methyl-trans-3,5-heptadien-2-oneFEMA No. 3363
名称をさらに表示
(E)-6-メチル-3,5-ヘプタジエン-2-オン(3E)-6-メチル-3,5-ヘプタジエン-2-オン(3E)-6-メチルヘプタ-3,5-ジエン-2-オン(E)-6-Methyl-3,5-heptadien-2-one
P7CMP2E76C3,5-Heptadien-2-one, 6-methyl-, (3E)-(E) 6-Methyl 3,5-heptadiene-2-one6-Methyl-3,5-heptadien-2-one [FHFI]2-Methylhepta-2,4-dien-6-oneEINECS 216-507-7AI3-25071RefChem:543872
データベース識別子
- CAS
1604-28-0、16647-04-4- PubChem CID
- 5370101
- DTXSID
DTXSID501377807- ChEBI
CHEBI:195676- UNII
- P7CMP2E76C
- EC Number
- 216-507-7、865-146-7
物性
構造計算による物性
- XLogP
- 2
- 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
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
FragrancesFragrance Ingredient (6-Methyl-3,5-heptadien-2-one) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.895-0.899
Flavoring AgentsEU Flavoring substances
Solubility
almost insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point190 °C
Refractive Index1.528-1.537
Physical DescriptionColourless to pale yellow oily liquid; cinnamon-like odour with a coconut undertone
物理化学的性質
- 沸点
- 45 °C · 45 °C(Press: 0.3 Torr)
- 比重(密度)
- 0.857 · 0.857±0.06 g/cm3(Predicted)
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
危険有害性情報
Regulatory Information
Chemical: 3,5-Heptadien-2-one, 6-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3,5-Heptadien-2-one, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 3,5-Heptadien-2-one, 6-methyl-: Environment tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
安全データ
- hs_code
- 2914199090
化学と産業
用途と製造
IFRA Fragrance Standards
6-Methyl-3,5-heptadien-2-one
3,5-Heptadien-2-one, 6-methyl-; Methylheptadienone; 2-Methylhepta-2,4-dien-6-one; 6-Methylhepta-3,5-dien-2-one
IFRA_STD_061.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
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 Information3,5-Heptadien-2-one, 6-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0085 [Products applied to the lips]
0.0025 [Products applied to the axillae]
0.051 [Products applied to the face/body using fingertips]
0.047 [Products related to fine fragrances]
0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
上流・下流製品情報
上流原料
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