基本情報
- CAS
2315-68-6- 標準SMILES
CCCOC(=O)c1ccccc1- InChIKey
UDEWPOVQBGFNGE-UHFFFAOYSA-N- 分子式
- C10H12O2
- 平均分子量
- 164.2 g/mol
- 単同位体質量
- 164.08372962
概要
Propyl benzoate is a benzoate ester obtained by condensation of benzoic acid and propanol. It has a balsamic odor reminescent of nuts with a sweet, fruity, nut-like taste. It has a role as a flavouring agent, an antimicrobial food preservative and a plant metabolite.
名称と識別子
- 優先名称
- Propyl Benzoate
- IUPAC
- propyl benzoate
- 現地名
- 安息香酸プロピル
- 英語名
- PROPYL BENZOATE
- 分子式
- C10H12O2
- 分子量
- 164.2
名称と別名
PROPYL BENZOATEBenzoic acid, propyl estern-Propyl benzoatePropyl benzenecarboxylateBenzoic acid n-propyl esterBenzoate de propyleUNII-VWK210B7WSVWK210B7WSFEMA No. 2931DTXSID4044878EINECS 219-020-8NSC 229333
名称をさらに表示
安息香酸プロピルプロピル=ベンゾアート安息香酸n-プロピルプロピルベンゾエ-ト安息香酸 n-プロピル安息香酸N‐プロピルプロピル ベンゾアート1-propylbenzoatePropyl Benzoate >Propyl benzoate,99%Benzoic acid propylPropyl benzoate 99%n-Propylbenzoate(BNP)Propyl benzoate USP/EP/BP
AI3-01973NSC-229333PROPYL BENZOATE [FHFI]DTXCID2024878FEMA 2931CHEBI:156072propyl benzoic acidRefChem:176479
データベース識別子
- CAS
2315-68-6- PubChem CID
- 16846
- DTXSID
DTXSID4044878
物性
構造計算による物性
- XLogP
- 3
- 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
- 4
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 137
実験および物理化学的性質
Cosmetics
Cosmetic ingredients (Propyl Benzoate) -> CIR (Cosmetic Ingredient Review)
Solvent; Preservative
SpringerMaterials PropertiesBoiling point
LogP
3.01
3.23
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.020-1.026
Flavoring AgentsEU Flavoring substances
Solubility
0.351 mg/mL at 25 °C
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
229.00 to 231.00 °C. @ 760.00 mm Hg
229 °C
Melting Point-51 - -52 °C
Refractive Index1.498-1.503
Physical Description
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 98.9% (94 of 95) of all reports.
Not Classified
Aggregated GHS information provided per 95 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: Benzoic acid, propyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propyl benzoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, propyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
毒性情報
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163100
- 化審法
- (3)-1356
- 消防法
- 危-4-3-III
- safety_code
- 24/25
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- 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
UsesCIR ingredient: Propyl Benzoate
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Cosmetics -> Solvent; Preservative
General Manufacturing InformationBenzoic acid, propyl ester: ACTIVE
応用分野
説明Propyl benzoate is an organic chemical compound used as a food additive. It is an ester.
天然物の起源Reported found in sweet cherry, clove stem and butter.
使用Propyl benzoate has a nutty odor and sweet fruity or nut-like taste, and as such, it is used as a synthetic flavoring agent in foods. It also has antimicrobial properties and is used as a preservative in cosmetics. It occurs naturally in the sweet cherry and in clove stems, as well as in butter.
一般的な説明The adsorption data of propyl benzoate was obtained by frontal analysis on a symmetry-C18 column by a mixture of methanol and water as the mobile phase.
調製方法
製造方法By exchange between methyl benzoate and propyl alcohol in the presence of potassium propylate; by heating benzamide sulfate with propyl alcohol at 90 to 95°C.
上流・下流製品情報
上流原料
関連反応
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