3-Methyl-3-buten-1-ol (HCID 12988)

概要

Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a homoallylic alcohol and a primary alcohol.

名称と識別子

優先名称: 3-Methyl-3-buten-1-ol
IUPAC: 3-methylbut-3-en-1-ol
現地名: 3-メチル-3-ブテン-1-オール
英語名: 3-METHYL-3-BUTEN-1-OL
分子式: C5H10O
分子量: 86.13

名称と別名

3-METHYL-3-BUTEN-1-OL3-Methylbut-3-en-1-ol763-32-6Isoprenol3-Buten-1-ol, 3-methyl-IsobutenylcarbinolMethallylcarbinol2-Methyl-1-buten-4-ol3-Isopentenyl alcoholIsopropenylethyl alcohol3-methyl-3-butenolDTXSID4052506

名称をさらに表示

3-メチル-3-ブテン-1-オール2-メチル-1-ブテン-4-オールイソプレノル３－メチル－３－ブテノール3-メチルブタ-3-エン-1-オール3‐メチル‐3‐ブテン‐1‐オール3-メチルブト-3-エン-1-オールメチル-3-ブテン-1-オール, 3-3-メチル-3-ブテン-1-オール, 97%3-METHYL-3-BUTENE-1-OLMethyl-3-but-3-en-1-ol-3-buten-1-oL3-METHYL-3-BUTEN-1-OL FOR SYNTHESISNSC 12267

KJ25C8CPFA2-methyl-4-hydroxy-1-buteneNSC-122673DTXCID8031079RefChem:94752212-110-8Methallyl carbinolMFCD00002933

データベース識別子

CAS: 763-32-6
PubChem CID: 12988
DTXSID: DTXSID4052506
ChEMBL: CHEMBL3561140
ChEBI: CHEBI:62898
UNII: KJ25C8CPFA
EC Number: 212-110-8
Nikkaji: J126.164I

物性

構造計算による物性

XLogP: 1.3
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: 2
重原子数: 6
形式電荷: 0
複雑度: 47.9

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesBoiling point

FragrancesFragrance Ingredient (3-Methylbut-3-en-1-ol) -> IFRA transparency List

Pesticides · 2 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: 36.29 °C · 36.29°C
沸点: 130 · 130-132 °C (lit.)
比重(密度): 0.853 g/mL · 0.853 g/mL at 25 °C (lit.)
蒸気圧: 4 hPa · 4hPa at 20℃
屈折率: 20 · n20/D 1.433(lit.)
闪点: 97 °F · 97 °F
貯蔵温度: 2 · Keep in dark place,Sealed in dry,2-8°C
溶解性: 90 g/リットル · 90g/リットル
酸解離定数(Pka): 14.92 · 14.92±0.10(Predicted)
外見: 液体
色: 無色透明～薄黄色
比重: 0.853 · 0.853
臭い (Odor): 甘いフルーティー
由来生物: synthetic
爆発限界(explosive limit): 3 · 3.0-9.3%(V)
水溶解度: 77.9 g/L · 77.9g/L at 20℃
BRN: 1071239 · 1071239
安定性: 安定。可燃性。強力な酸化剤とは相容れない。
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/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
InChIKey: CPJRRXSHAYUTGL-UHFFFAOYSA-N
SMILES: CC(=C)CCO
LogP: 0.89 at · 0.89 at 25℃
CAS データベース: 763 · 763-32-6(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Buten-1-ol, 3-methyl- (763-32-6)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P319, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 471 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 6 件

Chemical: 3-Buten-1-ol, 3-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Buten-1-ol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-1-ol, 3-methyl- 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)

2007/442

Status: Active Update: 02-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13202

3-Methyl-3-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

No mortalities observed in rats exposed to saturated atmosphere at 20 degrees C for 8 hours; Causes eye but no skin irritation in rabbits; [IUCLID] Causes changes in urine composition and decreased immune response in 90-day intermittent inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] May cause serious eye injury; [ECHA REACH Registrations] A eye irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 1
tsca: TSCA listed
rtecs: EM9473100
ridadr: UN 1987 3/PG 3
hs_code: 29052900
risk_code: 10-36/37/38-41-36
化審法: (2)-2393
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 16-26-36-39-24
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Dam. 1Flam. Liq. 3
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

Uses · 1 件

Naturally occurs in the volatiles of pineapple essence; Used to make fragrance ingredients; [IUCLID] A flavoring agent that naturally occurs in roasted chicken and wine; [EFSA] Used in fuel formulation, as a monomer in polymer production, and to make large scale and fine chemicals; [ECHA REACH Registrations]

U.S. Production2023: <75,000 lb

Consumer UsesProcessing aids not otherwise specified

Industry UsesFragrance

Use ClassificationFragrance Ingredients

General Manufacturing Information · 2 件

Other (requires additional information)

3-Buten-1-ol, 3-methyl-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Methyl-3-buten-1-ol was used to study the rate coefficient for the gas-phase reaction of OH radical with 3-methyl-3-buten-1-ol.

一般的な説明3-Methyl-3-buten-1-ol is a volatile aliphatic alcohol found in the extracts of basil and thyme leaves, immature mangaba fruits and some honey samples.

上流・下流製品情報

上流原料

水素化カルシウムテトラヒドロフラン酢酸エチル塩酸炭酸水素ナトリウムアセタール樹脂硫酸マグネシウム (無水)硝酸マグネシウム·6水和物 3-クロロ-2-メチル-1-プロペン 3-メチル-1-ブタノール 3-メチル-1,3-ブタンジオール 2-メチル-3-ブテン-2-オール

下流製品

二りん酸P2-(3-メチル-3-ブテニル)

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

上海伟聂化工科技有限公司13046668259 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

補足説明

定義ChEBI: A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms.

3-メチル-3-ブテン-1-オール

基本情報

概要