3-Methoxy-1-butanol (HCID 17291)

概要

3-methoxy-1-butanol is a primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. It is a primary alcohol and an ether. It is functionally related to a butane-1,3-diol.

名称と識別子

優先名称: 3-Methoxy-1-butanol
IUPAC: 3-methoxybutan-1-ol
現地名: 3-メトキシ-1-ブタノール
英語名: 3-Methoxy-1-butanol
分子式: C5H12O2
分子量: 104.15

名称と別名

3-Methoxybutan-1-ol3-METHOXY-1-BUTANOL2517-43-33-Methoxybutanol1-Butanol, 3-methoxy-3-methoxybutyl alcoholCCRIS 8976DTXSID0044812EINECS 219-741-8UNII-SJ995B41AONSC 65580SJ995B41AO

名称をさらに表示

3-メトキシ-1-ブタノール3-メトキシ-1-ブタノ-ル3-メトキシー1-ブタノール３メトキシ１ブタノル3-メトキシ-n-ブタノール3‐メトキシ‐1‐ブタノールMethoxy-1-butaMethoxybutanolUNII:SJ995B41AO3-methoxy-1-butano3-METHOXY-N-BUTANOL1-Butanol,3-methoxy-3-METHOXYBUTANOL 99%

AI3-24920NSC-65580DTXCID8024812CHEBI:189086EC 219-741-8RefChem:945553-METHOXYBUTANOL [INCI]InChI=1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H

データベース識別子

CAS: 2517-43-3
PubChem CID: 17291
DTXSID: DTXSID0044812
ChEMBL: CHEMBL3186019
ChEBI: CHEBI:189086
UNII: SJ995B41AO
EC Number: 219-741-8
Nikkaji: J2.160A

物性

構造計算による物性

XLogP: 0.2
極性表面積: 29.5 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: 7
形式電荷: 0
複雑度: 37.1

実験および物理化学的性質

SpringerMaterials PropertiesOptical coefficient

物理化学的性質

融点: -85 °C · -85 °C
沸点: 161 °C · 161 °C
比重(密度): 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
蒸気圧: 17 · 17-460Pa at 20-50℃
屈折率: 20 · n20/D 1.416(lit.)
闪点: 116 °F · 116 °F
貯蔵温度: Flammables area
外見: 液体
酸解離定数(Pka): 14.9 · 14.90±0.10(Predicted)
色: 無色透明
水溶解度: 溶ける
化粧品成分の機能: 溶媒
InChI: 1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey: JSGVZVOGOQILFM-UHFFFAOYSA-N
SMILES: COC(C)CCO
LogP: 0.002 at · 0.002 at 25℃ and pH7
CAS データベース: 2517 · 2517-43-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Butanol-3-methoxy-(2517-43-3)
EPAの化学物質情報: 1 · 1-Butanol, 3-methoxy- (2517-43-3)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 26.6% (155 of 583) of reports.

Warning

H226 (73.4%): 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 583 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 4 件

Chemical: 1-Butanol, 3-methoxy-

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

Status: Active Update: 13-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5155

1-Butanol, 3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (73.4%)

安全データ

wgk: 1
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29094980
risk_code: 10
化審法: (2)-409
消防法: 危-4-2-III
safety_code: 16
hazard_class: 3.2
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

U.S. Production2022: 1 lb

General Manufacturing Information1-Butanol, 3-methoxy-: ACTIVE

応用分野 · 2 件

用途塗料溶剤、各種樹脂溶剤、可塑剤

使用3-Methoxy-1-butanol can be used as: A solvent in the synthesis of potassium 3-methoxy-1-butylxanthate, an intermediate used in the preparation of xanthate complexes. A model compound in the study of dehydration of alcohols using CeO2as a catalyst. An intermediate to synthesize perylene diimide-based dyes applicable as the colorant of the black matrix.