3,3-Dimethyl-1-butanol (HCID 12233)

概要

structure

名称と識別子

優先名称: 3,3-Dimethyl-1-butanol
IUPAC: 3,3-dimethylbutan-1-ol
現地名: 3,3-ジメチル-1-ブタノール
英語名: 3,3-Dimethyl-1-butanol
分子式: C6H14O
分子量: 102.17

名称と別名

3,3-DIMETHYL-1-BUTANOL3,3-Dimethylbutan-1-ol624-95-31-Butanol, 3,3-dimethyl-DTXSID3060796543OYD666TNSC-54158RefChem:485455DTXCID0043347210-872-63,3-DimethylbutanolNeohexanol

名称をさらに表示

3,3-ジメチル-1-ブタノール3,3-ジメチルブタン-1-オール3,3-ジメチルブチルアルコールネオヘキサノール3,3‐ジメチルブタノール3,3-ジメチルブタノール3,3-dimethyl-1-butanoDimethylbutanolNeotame Impurity 2Neohexanol|||DMB|||DMB

MFCD000029283,3-Dimethyl-butan-1-olC6H14OCHEMBL2502926401-20-7tert-Hexanoltert-HEXYL ALCOHOLEINECS 210-872-6

データベース識別子

CAS: 26401-20-7、624-95-3
PubChem CID: 12233
DTXSID: DTXSID3060796
ChEMBL: CHEMBL25029
UNII: 543OYD666T
EC Number: 210-872-6
Nikkaji: J94.875F

物性

構造計算による物性

XLogP: 1.6
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: 7
形式電荷: 0
複雑度: 42.6

実験および物理化学的性質

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

LogP1.57

Physical DescriptionColorless liquid with an odor like alcohol; [Alfa Aesar MSDS]

物理化学的性質

融点: 60 °C · −60 °C(lit.)
沸点: 143 °C · 143 °C(lit.)
比重(密度): 0.844 g/mL · 0.844 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.414(lit.)
闪点: 118 °F · 118 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 15.17 · 15.17±0.10(Predicted)
色: Colorless to Almost colorless
水溶解度: 水にわずかに溶ける。
BRN: 1731466 · 1731466
Henry's Law Constant: 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
SMILES: CC(C)(C)CCO
CAS データベース: 624 · 624-95-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Butanol, 3,3-dimethyl-(624-95-3)
EPAの化学物質情報: 3 · 3,3-Dimethyl-1-butanol (624-95-3)

化学的性質

化学的特性colorless liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): 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 46 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazards SummaryAcute inhalation of 270 mg/m3 causes cough in humans; Causes tetany and dyspnea in intraperitoneal lethal-dose studies of rats; [RTECS] May cause irritation; [Alfa Aesar MSDS] See 2-Methyl-1 butanol.

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

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10
化審法: (2)-217
消防法: 危-4-2-III
safety_code: 23-24/25-23/24/25
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

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

応用分野

使用3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.

一般的な説明3,3-Dimethyl-1-butanol is a glass forming material. The molecular dynamics of 3,3-dimethyl-1-butanol was studied.