基本情報
- CAS
93-29-8- 標準SMILES
CC=Cc1ccc(OC(C)=O)c(OC)c1- InChIKey
IUSBVFZKQJGVEP-UHFFFAOYSA-N- 分子式
- C12H14O3
- 平均分子量
- 206.24 g/mol
- 単同位体質量
- 206.0942943
概要
Isoeugenyl acetate has been reported in Valeriana officinalis and Foeniculum vulgare with data available.
名称と識別子
- 優先名称
- Isoeugenol, acetate
- IUPAC
- (2-methoxy-4-prop-1-enylphenyl) acetate
- 現地名
- 1-アセトキシ-2-メトキシ-4-(1-プロペニル)ベンゼン
- 英語名
- 1-Acetoxy-2-methoxy-4-(1-propenyl)benzene
- 分子式
- C12H14O3
- 分子量
- 206.24
名称と別名
RefChem:108754493-29-8Isoeugenol, acetatePhenol, 2-methoxy-4-(1-propenyl)-, acetate1-Acetoxy-2-methoxy-4-(1-propenyl)benzeneAcetoisoeugenol(2-methoxy-4-prop-1-enylphenyl) acetateIsoeugenol-acetatEugenol Impurity 20(2-methoxy-4-prop-1-enyl-phenyl) acetateSCHEMBL313563orb1221651
名称をさらに表示
1-アセトキシ-2-メトキシ-4-(1-プロペニル)ベンゼン3-メトキシ-4-アセトキシプロペニルベンゼン酢酸4-(1-プロペニル)-2-メトキシフェニルアセチルイソオイゲノールイソオイゲニルアセタート酢酸2-メトキシ-4-(1-プロペニル)フェニル酢酸イソオイゲニルアセチルイソオイゲノ-ルISOEUGENYL ACETATEFEMA 2470ACETYL ISOEUGENOLNsc46121AcetisoeugenolISOEUGENYLACETATACETO-ISO-EUGENOLsoeugenyl acetatelsoeugenyl acetateIsosafrole acetate
SCHEMBL2093186DTXSID0052625SCHEMBL29529599HMS3330F19AKOS024319069DB-002371NS00078897Isoeugenol acetate 1000 microg/mL in Acetonitrile
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 35.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 235
実験および物理化学的性質
CosmeticsCosmetics ingredient -> Flavor; Fragrance; Other (Specify)
FragrancesFragrance Ingredient (Isoeugenyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water, soluble in oil
soluble (in ethanol)
Physical DescriptionWhite crystals; spicy, clove-like aroma
物理化学的性質
- 融点
- 79 · 79-81 °C (lit.)
- 沸点
- 283 °C · 283 °C
- 比重(密度)
- 1.1492 · 1.1492 (rough estimate)
- 屈折率
- 1.508 · 1.5080 (estimate)
- FEMA
- 2470 · 2470 | ISOEUGENYL ACETATE
- 闪点
- 153 °F · 153°F
- 貯蔵温度
- -20 °C · -20°C
- 溶解性
- クロロホルム（微量）、メタノール（微量）
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 96.2% (1584 of 1647) of all reports.
Not Classified
Aggregated GHS information provided per 1647 reports by companies from 4 notifications to the ECHA C&L Inventory.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Chemical: Phenol, 2-methoxy-4-(1-propenyl)-, acetate
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 2-methoxy-4-(1-propenyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isoeugenol esters: Human health tier II assessment
Hazard Classes and Categories
Not Classified
Carcinogenicity - category 2
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL7940000
- 毒性
- LD50 orl-rat: 3450 mg/kg FCTXAV 13,681,75
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
IFRA Fragrance Standards
Isoeugenyl acetate
Isoeugenyl acetate; 2-Methoxy-4-prop-1-en-1-ylphenyl acetate; 2-Methoxy-4-propenylphenyl acetate; 4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzene; Acetisoeugenol; Acetyl isoeugenol; Isoeugenol acetate; Phenol, 2-methoxy-4-(1-propenyl)-, acetate; 1-Acetoxy-2-methoxy-4-(1-propenyl)benzene; Acetic acid isoeugenyl ester
IFRA_STD_255.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 ProductsCosmetics product ingredient: 2-Methoxy-4-prop-1-enylphenyl acetate (Isoeugenyl Acetate)
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPhenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate: ACTIVE
Restriction Limits in the Finished Product (%)
0.18 [Products applied to the lips]
0.053 [Products applied to the axillae]
0.061 [Products applied to the face/body using fingertips]
0.99 [Products related to fine fragrances]
0.25 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.061 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
応用分野
説明Isoeugenyl acetate has a weak, rose-carnation, somewhat spicy odor and an initially burning, then sweet taste. Can be prepared from isoeugenol and acetic acid by esterification.
天然物の起源Has apparently not been reported to occur in nature
Isoeugenyl acetate is a useful building block extracted from the essential oils of Alpinia galanga and Zingiber officinale. Isoeugenyl acetate has antibacterial properties towards B. subtilis, E. coli and S. aureus. Useful in floral perfume compositions, as a sweetener in herbaceous fragrances, and as a fixative in carnation perfumes. May cause discoloration in white soaps. In flavors for berry, fruit and spice compositions. Concentrations from 0.4 to 17 ppm. in finished products. Up to 100 ppm in chewing gums.
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