ジヒドロジャスモン酸メチル (cis-, trans-混合物)

Hedione

HCID 102861
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基本情報

CAS
24851-98-7
標準SMILES
CCCCCC1C(=O)CCC1CC(=O)OC
InChIKey
KVWWIYGFBYDJQC-UHFFFAOYSA-N
分子式
C13H22O3
平均分子量
226.31 g/mol
単同位体質量
226.15689456

名称と識別子

優先名称
Hedione
IUPAC
methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
現地名
ジヒドロジャスモン酸メチル (cis-, trans-混合物)
英語名
Methyl dihydrojasmonate
分子式
C13H22O3
分子量
226.31

名称と別名

Methyl dihydrojasmonate24851-98-7methyl 2-(3-oxo-2-pentylcyclopentyl)acetateHedioneKharismalCyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterMethyl (3-oxo-2-pentylcyclopentyl)acetateMethyl (2-pentyl-3-oxocyclopentyl)acetateFEMA No. 3408DTXSID20293253GW44CIE3YDTXCID109325
名称をさらに表示
ジヒドロジャスモン酸メチル (cis-, trans-混合物)3-オキソ-2-ペンチルシクロペンタン酢酸メチル(2-ペンチル-3-オキソシクロペンチル)酢酸メチルメチル(2-ペンチル-3-オクソ-シクロペンチル)アセテート2-アミル-3-オキソ-1-シクロペンタン酢酸メチルメチルジヒドロジャスモナート2-ペンチル-3-オキソシクロペンタン-1-酢酸メチルジヒドロジャスモン酸メチルメチルジヒドロジャスモネ-トメチル（２ペンチル３オクソシクロペンチル）アセテト3-オキソ-2-ペンチル-1-シクロペンタン酢酸メチル (cis-, trans-混合物)メチル（2-ペンチル-3-オキソ-シクロペンチル）アセテート(3-オキソ-2-ペンチルシクロペンチル)酢酸メチル3-オキソ-2-ペンチル-1-シクロペンタン酢酸メチルジヒドロジャスモン酸メチル、CIS体およびTRANS体混合物ヘディオンMDJHEDION3-oxo-2-pentyl-cyclopentaneaceticacimethylesterFEMA 3408MDJ SUPEREinecs 246-495-9Methyl epi-dihydrojasmonateDIHYDROJASMONIC ACID METHYL ESTER
RefChem:817723246-495-9DIHYDROJASMONIC ACID, METHYL ESTER128087-96-7Spectrum2_000558Methyl 3-oxo-2-pentyl-cyclopentaneacetateMLS002696002Methyl Dihydrojasmonate (cis- and trans- mixture)

データベース識別子

CAS
24851-98-7
PubChem CID
102861
DTXSID
DTXSID2029325
ChEMBL
CHEMBL1530328
ChEBI
CHEBI:195265
UNII
3GW44CIE3Y
EC Number
246-495-9
Nikkaji
J87.287C

物性

構造計算による物性

XLogP
2.7
極性表面積
43.4 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
7
重原子数
16

実験および物理化学的性質

Density0.997-1.008 (20 °C)
Solubility · 2 件

Soluble in oils; very slightly soluble in water

Soluble (in ethanol)

Boiling Point109-112 °C (0.2 mm Hg)
Refractive Index1.454-1.464
Physical Description · 2 件

Dry Powder; Liquid; Other Solid; Liquid; CBI; Other Solid

Pale straw-coloured to yellowish oily liquid; Powerful floral, jasmine-like aroma

Kovats Retention Index · 2 件

1648；1649；1650

2262；2276；2237；2241；2265；2276；2229；2274

物理化学的性質

沸点
110 °C/0.2 · 110 °C/0.2 mmHg (lit.)
比重(密度)
0.998 g/mL · 0.998 g/mL at 25 °C (lit.)
蒸気圧
0.21 Pa · 0.21Pa at 25℃
FEMA
3408 · 3408 | METHYL DIHYDROJASMONATE
屈折率
20 · n20/D 1.459(lit.)
闪点
230 °F · >230 °F

化学的性質

化学的特性Methyl dihydrojasmonate has a powerful sweet-floral, jasmine-like, somewhat fruity odor. This compound is the odoriferous component of jasmine oil (Jasminum gradiflorum L.)

化学性质ジャスミン様フローラル香

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 99.9% (1818 of 1820) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1818 of 1820 companies (only 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1820 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1818 of 1820 reports by companies.；There is 1 notification provided by 2 of 1820 reports by companies with hazard statement code(s).；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.

Danger

H301: Toxic if swallowed [Danger Acute toxicity, oral]；H311: Toxic in contact with skin [Danger Acute toxicity, dermal]；H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330: Fatal if inhaled [Danger Acute toxicity, inhalation]

危険有害性情報

Regulatory Information · 5 件

Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

Regulation (EC) No 1831/2003 (amended)

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester 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: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14840

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 件

Not Classified

Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 3

法規制情報

Regulatory Information · 5 件

Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester

Regulation (EC) No 1831/2003 (amended)

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester 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: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14840

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: 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
GY2453800
毒性
LD50 (g/kg): >5 orally in rats; >5 dermally in rabbits (Food Chem. Toxicol.)
hs_code
29183000
化審法
(3)-3309

化学と産業

用途と製造

U.S. Production2023: 10,000,000 - <25,000,000 lb；2022: 25,000,000 - <40,000,000 lb；2021: 25,000,000 - <40,000,000 lb；2020: 25,000,000 - <40,000,000 lb
Consumer UsesFragrance；Not Known or Reasonably Ascertainable
Industry UsesFragrance；Flavoring and nutrient
Household ProductsInformation on 288 consumer products that contain Methyl dihydrojasmonate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• 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

Plastics Material and Resin Manufacturing；All Other Chemical Product and Preparation Manufacturing；Food, beverage, and tobacco product manufacturing；Other (requires additional information)；All Other Basic Organic Chemical Manufacturing；Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing；Soap, Cleaning Compound, and Toilet Preparation Manufacturing；Wholesale and Retail Trade

Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: ACTIVE

応用分野 · 5 件

用途有機合成原料、香料材料。

説明Methyl dihydrojasmonate has a powerful sweet-floral, jasminelike, somewhat fruity odor. This is the odoriferous component in jasmine oil (Jasminum gradiflorum L.). May be prepared by condensation of 2-pentyl-2-cyclopenten-l-one with ethyl malonate, followed by hydrolysis, decarboxylation, and methylation.

天然物の起源Reported found in jasmine oil (Jasminum gradiflorum L.) and black tea

使用Methyl (3-Oxo-2-pentylcyclopentyl)acetate is used in the preparation of hydrogels as delivery systems for the slow release of bioactive carbonyl derivatives.

一般的な説明Methyl dihydrojasmonate is a fragrance ingredient mainly used in the perfumes, fragrance formulations, personal care and cosmetic products. It occurs naturally in pine honey and rhododendron honey.

調製方法

製造方法By condensation of 2-pentyl-2-cyclopenten-1-one with ethyl malonate, followed by hydrolysis, decarboxylation and methylation

上流・下流製品情報

サプライヤー100 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

補足説明

定義本品は、次の化学式で表される環式ケトン誘導体である。

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