Prenyl acetate (HCID 14489)

名称と識別子

優先名称: Prenyl acetate
IUPAC: 3-methylbut-2-enyl acetate
現地名: 酢酸 3-メチル-2-ブテニル
英語名: Prenyl acetate
分子式: C7H12O2
分子量: 128.17

名称と別名

Prenyl acetate1191-16-83,3-Dimethylallyl acetate3-Methyl-2-butenyl acetateIsopent-2-enyl acetate3-methylbut-2-enyl acetateDimethylallyl acetate2-BUTEN-1-OL, 3-METHYL-, ACETATE3-Methyl-2-buten-1-ol, acetate2-Buten-1-ol, 3-methyl-, 1-acetateDTXSID9047128I7KOV03HGS

名称をさらに表示

酢酸 3-メチル-2-ブテニル3-メチル-2-ブテニル=アセタート酢酸プレニル酢酸3-メチル-2-ブテニル3-メチル-2-ブテン-1-オールアセタートプレニルアセテ-ト酢酸3-メチルブト-2-エン-1-イル酢酸3,3-ジメチルアリル, 98%, STAB. WITH 0.1% ^A TOCOPHEROLプレニルアセタート3-METHYL-2-BUTEN-1-YL ACETATEPRENYLACETATSorbate esterISOPENTY CETATEVERTENOL-ACETATE3-methyl-2-butenyldimethylallylacetatePRENYL ACETATE 98+%

EINECS 214-730-41-acetoxy-3-methyl-2-buteneBRN 1746265.gamma.,.gamma.-Dimethylallyl acetatePRENYL ACETATE [FHFI]DTXCID7027128FEMA NO. 4202EC 214-730-4

データベース識別子

CAS: 1191-16-8
PubChem CID: 14489
DTXSID: DTXSID9047128
ChEMBL: CHEMBL3560443
ChEBI: CHEBI:173486
UNII: I7KOV03HGS
EC Number: 214-730-4
Nikkaji: J70.099A

物性

構造計算による物性

XLogP: 1.8
極性表面積: 26.3 Å²
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: 3
重原子数: 9
形式電荷: 0
複雑度: 121

実験および物理化学的性質

LogP1.650

Density0.911-0.922

Solubility · 2 件

Practically insoluble to insoluble in water

Soluble (in ethanol)

Boiling Point · 2 件

151.00 to 152.00 °C. @ 752.00 mm Hg

148-149 °C

Refractive Index1.424-1.428

Physical Description · 3 件

Dry Powder; Liquid; Liquid; CBI

Liquid

Colourless liquid; Natural green apple banana aroma

物理化学的性質

融点: -62.68 °C · -62.68°C (estimate)
沸点: 151 · 151-152 °C752 mm Hg(lit.)
比重(密度): 0.917 g/mL · 0.917 g/mL at 25 °C(lit.)
蒸気圧: 2.6 hPa · 2.6hPa at 20℃
FEMA: 4202 · 4202 | PRENYL ACETATE
屈折率: 20 · n20/D 1.43(lit.)
闪点: 121 °F · 121 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 2 O: · H2O: 不溶
色: Colorless to Almost colorless
比重: 0.917 · 0.917
臭い (Odor): 1 %。甘い新鮮なバナナ · プロピレングリコール中1.00%。甘い新鮮なバナナフルーティージャスミン熟したヘリオトロープバルサム
においのタイプ: フルーティーな
由来生物: synthetic
水溶解度: 4.3 g/L · 4.3g/L at 20℃
JECFA Number: 1827 · 1827
主な用途: フレーバーそして香料
化粧品成分の機能: 香料
InChI: 1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChIKey: XXIKYCPRDXIMQM-UHFFFAOYSA-N
SMILES: CC(=O)OC\C=C(\C)C
LogP: 2 at · 2 at 23℃
CAS データベース: 1191 · 1191-16-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Buten-1-ol, 3-methyl-, acetate(1191-16-8)
EPAの化学物質情報: 2 · 2-Buten-1-ol, 3-methyl-, acetate (1191-16-8)

化学的性質

化学的特性Colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1901 reports by companies from 4 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 5 件

Chemical: 2-Buten-1-ol, 3-methyl-, acetate

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-ol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-ol, 3-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12791

2-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)

法規制情報

Regulatory Information · 5 件

Chemical: 2-Buten-1-ol, 3-methyl-, acetate

Regulation (EC) No 1831/2003 (amended)

2-Buten-1-ol, 3-methyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Buten-1-ol, 3-methyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 13-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12791

2-Buten-1-ol, 3-methyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 2
tsca: TSCA listed
rtecs: EM9473700
ridadr: UN 3272 3/PG 3
hs_code: 29153900
risk_code: 10
消防法: 危-4-2-III
safety_code: 16-24/25
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

U.S. Production2023: 8,500,000 - <10,000,000 lb；2022: 8,500,000 - <10,000,000 lb；2021: 8,500,000 - <10,000,000 lb；2020: 8,500,000 - <10,000,000 lb

Consumer UsesFragrance

Industry UsesFragrance

Household ProductsInformation on 39 consumer products that contain Prenyl Acetate in the following categories is provided:；• Auto Products；• Inside the Home；• Personal Care

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

Soap, Cleaning Compound, and Toilet Preparation Manufacturing；All Other Chemical Product and Preparation Manufacturing

2-Buten-1-ol, 3-methyl-, 1-acetate: ACTIVE

応用分野

用途有機合成原料。

天然物の起源Reported found in ylang ylang oil (0.33%), ylang ylang oil I, Cananga odorata Hook.f. and Thomas. (0.89%), ylang ylang oil II, Cananga odorata Hook. f. and Thomas. (0.08%), ylang ylang oil III (0.02%)