CAS 105-43-1 3-Methylpentanoic acid (HCID 7755)

名称と識別子

優先名称: 3-Methylpentanoic acid
IUPAC: 3-methylpentanoic acid
現地名: 3-メチル吉草酸
英語名: DL-3-Methylvaleric acid
分子式: C6H12O2
分子量: 116.16

名称と別名

3-Methylvaleric acid105-43-13-METHYLPENTANOIC ACIDPentanoic acid, 3-methyl-3-methyl-pentanoic acid3-methyl valeric acidValeric acid, 3-methyl-beta-Methylvaleric acidButylacetic acid, sec-2-Methylbutane-1-carboxylic acidFEMA No. 343785FS4Y39LJ

名称をさらに表示

3-メチル吉草酸3-メチルバレリアン酸3-メチルペンタン酸3-エチルブタン酸sec-ブチル酢酸FEMA 3437FEMA NUMBER 34373-Methyl valerateTIMTEC-BB SBB008180β-MethylvalericacidSEC-BUTYLACETIC ACID

CHEBI:166883DTXSID20861716RefChem:94980DTXCID60810602203-297-7dl-3-methylvaleric acid3-Methyl-n-valeric acid(+/-)-3-Methylvaleric acid

データベース識別子

CAS: 105-43-1
PubChem CID: 7755
DTXSID: DTXSID20861716
ChEMBL: CHEMBL1789215
ChEBI: CHEBI:166883
UNII: 85FS4Y39LJ
EC Number: 203-297-7
Nikkaji: J95.910C

物性

構造計算による物性

XLogP: 1.6
極性表面積: 37.3 Å²
水素結合供与体数: 1
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: 78

実験および物理化学的性質

Density0.925-0.931 (20 °C/20 °C)

Solubility(in ethanol)

Boiling Point · 2 件

196.00 to 198.00 °C. @ 760.00 mm Hg

197-198 °C

Refractive Index1.412-1.418

Physical Descriptionsour, herbaceous, slightly green odour

Kovats Retention Index · 2 件

968.4；946；947；946；941；954；971.2

1762；1810；1780；1781.7；1783

物理化学的性質

融点: -41 °C · -41 °C
沸点: 196 · 196-198 °C (lit.)
比重(密度): 0.93 g/mL · 0.93 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.416(lit.)
FEMA: 3437 · 3437 | 3-METHYLPENTANOIC ACID
闪点: 185 °F · 185 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 1 · pK1:4.766 (25°C)
外見: clear liquid
比重: 0.93 · 0.930
色: Colorless to Almost colorless
臭い (Odor): 1 %。動物的、鋭い、酸性、安っぽい、緑、フルーティー、汗臭い · ジプロピレングリコール中1.00%。動物的、鋭い、酸性、安っぽい、緑、フルーティー、汗臭い
においのタイプ: 動物
由来生物: synthetic
水溶解度: 不溶性
JECFA Number: 262 · 262
BRN: 1720696 · 1720696
InChI: 1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N
SMILES: CCC(C)CC(O)=O
LogP: 1.66 · 1.66
CAS データベース: 105 · 105-43-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · Pentanoic acid, 3-methyl-(105-43-1)
EPAの化学物質情報: 3 · Pentanoic acid, 3-methyl- (105-43-1)

化学的性質

化学的特性clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 1.6% (24 of 1461) of reports.

Danger

H314 (98.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1461 reports by companies from 7 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 24 of 1461 reports by companies.；There are 6 notifications provided by 1437 of 1461 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.

危険有害性情報

Regulatory Information · 2 件

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (98.4%)

法規制情報

Regulatory Information · 2 件

Chemical: Pentanoic acid, 3-methyl-

3-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 13
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159080
risk_code: 34
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular；Membrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPentanoic acid, 3-methyl-: ACTIVE

応用分野 · 3 件

説明3-Methylpentanoic has a sour, herbaceous, slightly green odor. This is synthesized from the diethylester of sec-butyl-malonic acid.

天然物の起源Reported found in the oil from tobacco leaves (d-form), baked potato, parmesan, provolone and romano cheese, goat and sheep cheese, lamb fat, rum, cocoa, black tea and chempedak (Arthocarpus polyphema).

使用3-Methylvaleric acid (3-Methylpentanoic acid) was used in the synthesis of 3-methyl-1-pentanol.