基本情報
- CAS
122-72-5- 標準SMILES
CC(=O)OCCCc1ccccc1- InChIKey
JRJGKUTZNBZHNK-UHFFFAOYSA-N- 分子式
- C11H14O2
- 平均分子量
- 178.23 g/mol
- 単同位体質量
- 178.09937969
概要
3-phenylpropyl acetate is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.
名称と識別子
- 優先名称
- 3-Phenylpropyl acetate
- IUPAC
- 3-phenylpropyl acetate
- 現地名
- 酢酸3-フェニルプロピル
- 英語名
- 3-Phenylpropyl acetate
- 分子式
- C11H14O2
- 分子量
- 178.23
名称と別名
3-Phenylpropyl acetate122-72-5Hydrocinnamyl acetateBenzenepropanol, acetateBenzenepropanol, 1-acetate1-PROPANOL, 3-PHENYL-, ACETATEFEMA No. 2890DTXSID2047648AKW166708INSC-404453DTXCID0027648CHEBI:81257
名称をさらに表示
酢酸3-フェニルプロピル3-アセトキシプロピルベンゼン3-フェニル-1-プロパノールアセタート3-フェニルプロピル=アセタート酢酸ヒドロシンナミルヒドロシンナミルアセタート3-フェニルプロピルアセテ-ト酢酸Γ-フェニルプロピル3-フェニルプロピルアセタート3-フェニルプロピル アセタートPHENYL PROPYL ACETATEFEMA 2890PHENYLPROPYLACETAT3-PhenylpropylacetatBenzenepropyl acetateBenzenepropanol,acetatePHENYL-3-PROPYL-ACETATEHYDROXYCINNAMYL ACETATE
RefChem:95343204-569-83-Phenyl-1-propyl acetatePhenylpropyl acetate(3-Acetoxypropyl)benzene3-Phenyl-1-propanol, acetate3-Acetoxy-1-phenylpropane1-Acetoxy-3-phenylpropane
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 5
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 148
実験および物理化学的性質
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Phenylpropyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.011-1.020
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
244.00 to 245.00 °C. @ 760.00 mm Hg
244-245 °C
Refractive Index1.494-1.498
Physical DescriptionColourless liquid, floral spicy odour
物理化学的性質
- 融点
- -60 °C · -60 °C
- 沸点
- 244 °C · 244 °C(lit.)
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 98.8% (318 of 322) of all reports.
Not Classified
Aggregated GHS information provided per 322 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzenepropanol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Cease Manufacture Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18693
Benzenepropanol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UB9000000
- 毒性
- LD50 orally in Rabbit: 4700 mg/kg
- hs_code
- 2915 39 00
- 化審法
- (3)-1041, (3)-1045
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- 自然発火温度
- 445 °C
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
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 InformationBenzenepropanol, 1-acetate: ACTIVE
応用分野
天然物の起源Reported found among the constituents of the essential oils of narcissus and Heracleum candicans and probably in cinnamon. It is also reported found in guava fruit, guava peel, melon, cassia leaf and rum.
使用3-Phenylpropyl Acetate is used in perfume compositions as a modifier in Hyacinth, Rose, Oriental bases, Lilac and Lily, Reseda, etc., and it blends well with the “rose alcohols”, the Linalool family, Styrax and Ylang, Labdanum, Amylsalicylate, etc. Its neutral sweetness makes it versatile, but it does not lend much odour power to a composition. Smaller amounts are used in spice flavours, fruit complexes, and certain berry flavors, including Cherry. The concentration in such flavours is equivalent to 0.5 to 10 ppm in the functional product.
調製方法
製造方法By acetylation of the corresponding alcohol.
上流・下流製品情報
上流原料
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