基本情報
- CAS
74338-72-0- 標準SMILES
CC(C)=CCC(C)(C)C(=O)C(C)C- InChIKey
CTLDWNVYXLHMAS-UHFFFAOYSA-N- 分子式
- C12H22O
- 平均分子量
- 182.3 g/mol
- 単同位体質量
- 182.16706532
名称と識別子
- 優先名称
- 6-Octen-3-one, 2,4,4,7-tetramethyl-
- IUPAC
- 2,4,4,7-tetramethyloct-6-en-3-one
- 英語名
- 6-Octen-3-one, 2,4,4,7-tetramethyl-
- 分子式
- C12H22O
- 分子量
- 182.3
名称と別名
6-Octen-3-one, 2,4,4,7-tetramethyl-74338-72-02,4,4,7-tetramethyl-6-octen-3-oneEC 422-520-0DTXSID9072789claritoneRefChem:544130DTXCID8047634422-520-0687-587-22,4,4,7-tetramethyloct-6-en-3-one2,4,4,7-tetramethyl-oct-6-en-3-one
名称をさらに表示
SCHEMBL81453NS00004389
データベース識別子
- CAS
74338-72-0- PubChem CID
- 9815427
- DTXSID
DTXSID9072789- EC Number
- 422-520-0、687-587-2
- Nikkaji
- J1.977.540B
物性
構造計算による物性
- XLogP
- 3.8
- 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
- 13
- 形式電荷
- 0
- 複雑度
- 205
実験および物理化学的性質
FragrancesFragrance Ingredient (2,4,4,7-Tetramethyl-6-octen-3-one) -> IFRA transparency List
物理化学的性質
- 沸点
- 239.7 · 239.7±9.0 °C(Predicted)
- 比重(密度)
- 0.837 · 0.837±0.06 g/cm3(Predicted)
- 臭い (Odor)
- 100 %で。スイートハーブ · 100.00%で。スイートハーブ クラリセージ ベルガモット プチグレイン トロピカルシトラス
- においのタイプ
- ハーブ
- LogP
- 3.67 · 3.670
- EPAの化学物質情報
- 6 · 6-Octen-3-one, 2,4,4,7-tetramethyl- (74338-72-0)
化学的性質
化学的特性2,4,4,7-Tetramethyl-6-octen-3-one is a clear, colorless liquid with a fresh, green, and citrus herbal top note. It is reminiscent of the natural fruity freshness of grapefruit and clary sage oil and is used to create fresh top notes in a broad range of fragrance types.The material is prepared by alkylation of diisopropylketone with prenyl chloride.
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: Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: 6-Octen-3-one, 2,4,4,7-tetramethyl-
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 2,4,4,7-tetramethyl-6-octen-3-one (EC: 422-520-0)
6-Octen-3-one, 2,4,4,7-tetramethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Skin Irrit. 2 (100%)
Skin irritation - category 2
Skin Irrit. 2
安全データ
- tsca
- TSCA listed
- risk_code
- 38-51/53
- hazard_code
- Xi,N
- safety_code
- 37-61
化学と産業
用途と製造
IFRA Fragrance Standards
2,4,4,7-Tetramethyl-6-octen-3-one
2,4,4,7-Tetramethyl-6-octen-3-one; Claritone (commercial name)
IFRA_STD_224.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
Use ClassificationFragrance Ingredients
General Manufacturing Information6-Octen-3-one, 2,4,4,7-tetramethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.34 [Products applied to the lips]
0.10 [Products applied to the axillae]
2.0 [Products applied to the face/body using fingertips]
1.9 [Products related to fine fragrances]
0.48 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.48 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
サプライヤー4 社
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