3-Methyl-1-pentanol (HCID 11508)

名称と識別子

優先名称: 3-Methyl-1-pentanol
IUPAC: 3-methylpentan-1-ol
現地名: 3-メチル-1-ペンタノール
英語名: 3-Methyl-1-pentanol
分子式: C6H14O
分子量: 102.17

名称と別名

3-METHYL-1-PENTANOL3-Methylpentan-1-ol589-35-53-Methylpentanol2-Ethyl-4-butanol1-Pentanol, 3-methyl-3-Ethyl-1-butanolFEMA No. 3762N8W93SI0FSNSC-9466CHEBI:87381DTXSID20862248

名称をさらに表示

3-メチル-1-ペンタノール2-(1-メチルプロピル)エタノール3-メチルペンタン-1-オール3-メチル-1-ペンタノール, 98%FEMA 37623-methyl-1-pentano3-METHYL PENTANOL3-methyl pentan-1-ol

RefChem:94705DTXCID50811042209-644-9MFCD000029373-Methyl-pentan-1-ol(+/-)-3-methyl-1-pentanol20281-83-8UNII-N8W93SI0FS

データベース識別子

CAS: 20281-83-8、589-35-5
PubChem CID: 11508
DTXSID: DTXSID20862248
ChEBI: CHEBI:87381
UNII: N8W93SI0FS
EC Number: 209-644-9
Nikkaji: J94.876D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 7
形式電荷: 0
複雑度: 35

実験および物理化学的性質

Density0.823

Solubility(in ethanol)

Boiling Point · 2 件

151.00 to 152.00 °C. @ 760.00 mm Hg

151-152 °C

Refractive Index1.418

Physical Descriptioncolourless liquid with a pungent wine-like, cocoa odour

Kovats Retention Index · 3 件

826；854.4；855.2；852；829；825；852；829；829；852；825

843；807；818；833；833；850；829；858；850；854.5；812；848

1325；1331；1334；1313；1313；1328；1314；1323；1313；1341；1344；1344；1334；1334；1320；1343；1353；1330；1322；1332

物理化学的性質

融点: -48.42 °C · -48.42°C (estimate)
沸点: 151 · 151-152 °C (lit.)
比重(密度): 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
蒸気密度: 1 · >1 (vs air)
屈折率: 20 · n20/D 1.418(lit.)
FEMA: 3762 · 3762 | 3-METHYL-1-PENTANOL
闪点: 138 °F · 138 °F
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 15.21 · 15.21±0.10(Predicted)
外見: 液体
色: 無色透明
比重: 0.823 · 0.823
臭い (Odor): 100 %で。フーゼル · 100.00%で。フーゼルコニャックワインココアグリーンフルーティー
においのタイプ: 発酵した
由来生物: synthetic
水溶解度: 4.282 g/L · 4.282g/L(25℃)
JECFA Number: 263 · 263
BRN: 1718979 · 1718979
Henry's Law Constant: 7.5 · 7.5×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
化粧品成分の機能: 香料
InChI: 1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N
SMILES: CCC(C)CCO
LogP: 1.75 · 1.75
CAS データベース: 589 · 589-35-5(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Methyl-1-pentanol (589-35-5)

化学的性質

化学的特性3-Methyl-1-pentanol has a fruity, green, slightly pungent odor.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 9.2% (135 of 1467) of reports.

Warning

H226 (90.8%): 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 1467 reports by companies from 8 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 135 of 1467 reports by companies.；There are 7 notifications provided by 1332 of 1467 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: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - 1-Pentanol, 3-methyl-: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesFlam. Liq. 3 (90.8%)

法規制情報

Regulatory Information · 2 件

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

wgk: 2
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10-36/37/38
化審法: (2)-217
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

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 Information1-Pentanol, 3-methyl-: ACTIVE

応用分野 · 4 件

用途有機合成原料。

説明3-Methyl-l-pentanol has a fruity, green, slightly pungent odor.

天然物の起源Reported found in apple, apple juice, cheese, lamb, cognac, rum, cider, sherry, fruit brandies, whiskey, grape wines, strawberries, tomatoes, baked potatoes, starfruit, plum brandy, mango, prickly pear, Bourbon vanilla, lamb’s lettuce and Roman chamomile oil

一般的な説明3-Methyl-1-pentanol is a fragrance ingredient generally used in shampoos, cosmetics, toilet soaps, and non-cosmetic products like detergents and household cleaners. It is naturally found inthe Mangiferaspecies of the mango plant.