Methyl isovalerate (HCID 11160)

概要

Methyl isovalerate appears as a colorless liquid. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.

名称と識別子

優先名称: Methyl isovalerate
IUPAC: methyl 3-methylbutanoate
現地名: イソ吉草酸メチル
英語名: Methyl isovalerate
分子式: C6H12O2
分子量: 116.16

名称と別名

Methyl isovalerateMethyl 3-methylbutanoate556-24-1Butanoic acid, 3-methyl-, methyl esterFEMA No. 2753Methyl isovalerate (natural)EINECS 209-117-3Methyl iso-valerateisopentanoic acid methyl esterBRN 1699922UNII-QPS4788198QPS4788198

名称をさらに表示

イソ吉草酸メチルイソバレリアン酸メチル3-メチルブタン酸メチル3-メチル酪酸メチルメチル=イソバレラートメチルイソバレレ-トMETHYL ISOPENTANOATEMethylIsovalerate>Methylisovalerate,98%methyl3-methylbutyrateMETHYL ISO VALERIANATEIsovaleric acid methylmethyl3-methylbutanoate

METHYL ISOVALERATE [MI]DTXSID5060300METHYL ISOVALERATE [FCC]FEMA 2753METHYL ISOVALERATE [FHFI]4-02-00-00897 (Beilstein Handbook Reference)UN 2400RefChem:157910

データベース識別子

CAS: 556-24-1
PubChem CID: 11160
DTXSID: DTXSID5060300
ChEBI: CHEBI:89832
UNII: QPS4788198
EC Number: 209-117-3
Nikkaji: J47.113E

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: 8
形式電荷: 0
複雑度: 76.6

実験および物理化学的性質

Chemical ClassesFlammable agents - 3rd degree

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (Methyl isovalerate) -> IFRA transparency List

LogP · 2 件

1.82

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

物理化学的性質

融点: -91 °C · -91°C (estimate)
沸点: 114 · 114-115 °C (lit.)
比重(密度): 0.881 g/mL · 0.881 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.393(lit.)
FEMA: 2753 · 2753 | METHYL ISOVALERATE
闪点: 58 °F · 58 °F
溶解性: soluble in Chloroform, Ethyl Acetate
色: Colorless to Almost colorless
比重: 0.88 · 0.88
臭い (Odor): 10 %。強いリンゴ、フルーティーなパイナップル · ジプロピレングリコール中10.00%。強いリンゴ、フルーティーなパイナップル
においのタイプ: フルーティーな
臭気閾値(Odor Threshold): 0.0022 ppm · 0.0022ppm
由来生物: synthetic
水溶解度: 不溶性
Merck: 14 · 14,6093
JECFA Number: 195 · 195
BRN: 1699922 · 1699922
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/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N
SMILES: COC(=O)CC(C)C
LogP: 1.59 · 1.59
CAS データベース: 556 · 556-24-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · Butanoic acid, 3-methyl-, methyl ester(556-24-1)
EPAの化学物質情報: 3 · Butanoic acid, 3-methyl-, methyl ester (556-24-1)

化学的性質

化学的特性Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. This compound is also reported to have an herbaceous, fruity odor.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (95.5%): 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 1646 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: Butanoic acid, 3-methyl-, methyl ester

Regulation (EC) No 1831/2003 (amended)

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

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, methyl ester: Environment tier I assessment

DOT LabelFlammable Liquid

Fire Hazards · 2 件

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2 件

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

· May cause toxic effects if inhaled or absorbed through skin.

DOT ID and Guide2400 130

安全と保護具

Fire FightingExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Accidental Release Measures · 2 件

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2 件

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).

Nonfire Spill ResponseExcerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Isolation and Evacuation · 2 件

Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:

Immediate precautionary measure

安全データ

F: 13
wgk: 3
tsca: TSCA listed
rtecs: NY1510000
ridadr: UN 2400
hs_code: 29159000
risk_code: 11
化審法: (2)-776
消防法: 危-4-2-III
hazard_code: F
safety_code: 16
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, 3-methyl-, methyl ester: ACTIVE

応用分野 · 3 件

説明Methyl isovalerate has a strong, pungent, apple-like odor and a bitter flavor. It may be prepared by esterification of isovaleric acid with methyl alcohol at the boil in the presence of concentrated H2SON4.

天然物の起源Reported found in the juice of a few varieties of Florida oranges, pineapple, apple, banana, bilberry, blueberry, strawberry, melon, peas, peppermint oil, pepper, blue, Gruyere and parmesan cheese, coffee, honey, olive, mushroom, jackfruit, cherimoya, sage, custard apple, nectarine, lamb’s lettuce and cape gooseberry

一般的な説明A colorless liquid. Flash point below 70°F. Less dense than water and insoluble in water. Vapors heavier than air. May be slightly toxic by ingestion and inhalation. Used to make other chemicals.