5,6,7-Trimethylocta-2,5-dien-4-one
基本情報
- CAS
1093229-44-7- 標準SMILES
CC=CC(=O)C(C)=C(C)C(C)C- InChIKey
QWRGOHMKGNCVAC-UHFFFAOYSA-N- 分子式
- C11H18O
- 平均分子量
- 166.26 g/mol
- 単同位体質量
- 166.13576519
名称と識別子
- 優先名称
- 5,6,7-Trimethylocta-2,5-dien-4-one
- IUPAC
- 5,6,7-trimethylocta-2,5-dien-4-one
名称と別名
5,6,7-trimethylocta-2,5-dien-4-oneRefChem:5279442,5-Octadien-4-one, 5,6,7-trimethyl-, (2E)-SCHEMBL154656QWRGOHMKGNCVAC-UHFFFAOYSA-NDTXSID6012969675,6,7-Trimethyl-2,5-octadien-4-one1093229-44-7
データベース識別子
- CAS
1093229-44-7、358331-95-0- PubChem CID
- 71447274
- DTXSID
DTXSID601296967
物性
構造計算による物性
- XLogP
- 3.4
- 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
- 3
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 219
実験および物理化学的性質
Fragrances
Fragrance substance (2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E)-) -> IFRA amendment 51
Fragrance Ingredient (5,6,7-Trimethylocta-2,5-dien-4-one) -> IFRA transparency List
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。
危険有害性情報
Regulatory Information5,6,7-trimethylocta-2,5-dien-4-one: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
化学と産業
用途と製造
IFRA Fragrance Standards
2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E)-
2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E)-; (2E,5Z)-5,6,7-Trimethylocta-2,5-dien-4-one; 2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5Z)-; 2,5-Octadien-4-one, 5,6,7-trimethyl-, (2E,5E)-; (2E,5E)-5,6,7-Trimethylocta-2,5-dien-4-one; Pomarose (commercial name)
IFRA_STD_267.pdf
51
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
Household ProductsInformation on 3 consumer products that contain 5,6,7-trimethylocta-2,5-dien-4-one in the following categories is provided:
Use ClassificationFragrance Ingredients
Restriction Limits in the Finished Product (%)
0.019 [Products applied to the lips]
0.0057 [Products applied to the axillae]
0.12 [Products applied to the face/body using fingertips]
0.11 [Products related to fine fragrances]
0.027 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.027 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
関連反応
0 件
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化合物ノート
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