イソ吉草酸アリル

イソ吉草酸アリル · 3-メチルブタン酸2-プロペニル · アリルイソバレレ-ト · FEMA 2045 · NCI-C54717 · femano.2045 · FEMA No. 2045 · ALLYL ISOVALERATE

https://huagongshe.com/ja/chemical/17816

識別子と物理属性

CAS No.	2835-39-4
分子式	C8H14O2
平均分子量	142.2 g/mol
単同位体質量	142.09937969 g/mol
SMILES	C=CCOC(=O)CC(C)C
InChIKey	HOMAGVUCNZNWBC-UHFFFAOYSA-N
PubChem CID	17816
ChEMBL	CHEMBL1887355
ChEBI	CHEBI:82380
EC No.	220-609-7
DTXSID	DTXSID4039233
現地名	イソ吉草酸アリル

化学・物理的性質

XLogP	2
極性表面積	26.3
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	10
形式電荷	0
複雑度	116
物質分類	Other Classes -> Esters, Other
脂質	Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
臭い	PLEASANT OVER-RIPE FRUIT ODORジプロピレングリコール中10.00%。甘いフルーティーなバナナアップルパイナップルチェリー
味	APPLE TASTE
食品添加物	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
密度	0.882 at 75 °F (NTP, 1992) - Less dense than waterwill float0.879-0.8840.88 g/mL at 25 °C(lit.)
香味料	EU Flavoring substances
Color/Form	LIQUID
溶解度	less than 0.1 mg/mL at 61.7 °F (NTP, 1992)Insoluble in water and miscible with perfume and flavour materials1ml in 1ml 95% ethanol (in ethanol)Insoluble in water, soluble in alcohol, miscible with perfume and flavor materials. Poorly soluble in Propylene glycol.
引火点	103.5 °F (NTP, 1992)40 °C139 °F
沸点	306.1 °F at 729 mmHg (NTP, 1992)89-90 °C161.00 °C. @ 760.00 mm Hg155 °C155 °C(lit.)
蒸気圧	13 mmHg at 71.6 °F16.8 mmHg at 86.0 °F (NTP, 1992)13.0 [mmHg]
FEMA	2045 \| ALLYL ISOVALERATE
屈折率	n20/D 1.416(lit.)
由来生物	synthetic
においのタイプ	フルーティーな
JECFA Number	7
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/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
InChIKey	HOMAGVUCNZNWBC-UHFFFAOYSA-N
SMILES	CC(C)CC(=O)OCC=C
LogP（分配係数）	2.40
EPAの化学物質情報	Allyl isovalerate (2835-39-4)

化学的特性

Organic compound.

安全性と法規制

GHS 分類	DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P262, P264, P270, P280, P301+P316, P302+P352, P303+P361+P353, P316, P321, P330, P361+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1598 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H301: Toxic if swallowed [Danger Acute toxicity, oral]
規制情報	Chemical: Butanoic acid, 3-methyl-, 2-propenyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Butanoic acid, 3-methyl-, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Aliphatic allyl esters: Human health tier II assessment
輸送ラベル（DOT）	Flammable Liquid Poison
火災危険	This chemical is combustible. (NTP, 1992)
健康有害性	SYMPTOMS: Symptoms of exposure to this chemical include skin irritation.
有害性の概要	A mutagen, tumorigen, and moderate skin irritantCauses somnolence in lethal-dose feeding studies of rats[RTECS] Emergency treatment: Irritants[HSDB] Safe when used as a flavoring agent in foodADI = 0-0.12 mg/kg bw[JECFA] A skin irritant[CAMEO]
FDA 要件	172.515121.1164
反応性グループ	Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special Reports	A REVIEW WITH 8 REF ON ALLYL ISOVALERATE INCLUDING TOXICITY, IRRITATION, SENSITIZATION, & METABOLISM.[OPDYKE DL JFOOD COSMET TOXICOL 17 (SUPPL) 703 (1979)]DHHS/NTPCarcinogenesis Studies of Allyl Isovalerate in F344/N Rats and B6C3F1 Mice (Gavage Studies) Technical Report Series No. 253 (1983) NIH Publication No.83-2509

用途

香料・香辛料

使用

Allyl Isovalerate is a synthetic flavoring agent that is a stable, color- less to light yellow liquid of fruity odor. it should be stored in glass or tin containers. it has usage in fruit flavors with applications in beverages, baked goods, ice cream, and candy at 8–50 ppm.

一般的な説明

Clear colorless to pale yellow liquid with overripe fruit odor and an apple taste.

製法・合成法

製造方法

By direct esterification in the presence of benzene.