tert-ブチル酢酸

tert-Butylacetic acid

HCID 14057CAS 1070-83-3
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)(C)CC(=O)O
InChIKey
MLMQPDHYNJCQAO-UHFFFAOYSA-N
分子式
C6H12O2
平均分子量
116.16 g/mol
単同位体質量
116.08372962

概要

3,3-dimethylbutyric acid is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.

名称と識別子

優先名称
tert-Butylacetic acid
IUPAC
3,3-dimethylbutanoic acid
現地名
tert-ブチル酢酸
英語名
3,3-Dimethylbutyric acid
分子式
C6H12O2
分子量
116.16

名称と別名

3,3-DIMETHYLBUTYRIC ACID1070-83-33,3-Dimethylbutanoic acidtert-Butylacetic acidButanoic acid, 3,3-dimethyl-3,3-dimethyl-butanoic acidButyric acid, 3,3-dimethyl-3,3-Dimethyl-n-butyric acidQ80K0TZQ55NSC 4537NSC-4537EINECS 213-982-2
名称をさらに表示
tert-ブチル酢酸3,3-ジメチルブタン酸3,3-ジメチル酪酸TERT‐ブチル酢酸T-ブチル酢酸3,3,3-TRIMETHYLPROPIONIC ACID(CH3)3CCH2COOH3.3-DiMethylbuCARBOXYLIC ACID C6T-BUTYLACETIC ACIDRARECHEM AL BE 07083,3-DimethylbutyricButenafine Impurity 39
AI3-19252DTXSID0061450CHEBI:38647DES-AMINO T-BUTYL GLYCINETERT-BUTYLACETIC ACID [MI]BUTYRIC ACID, .BETA.,.BETA.-DIMETHYL-3,3dimethylbutyric acid3,3Dimethylbutanoic acid

データベース識別子

CAS
1070-83-3
PubChem CID
14057
DTXSID
DTXSID0061450
ChEMBL
CHEMBL1232385
ChEBI
CHEBI:38647
UNII
Q80K0TZQ55
EC Number
213-982-2
Nikkaji
J99.929F

物性

構造計算による物性

XLogP
1.4
極性表面積
37.3 Ų
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
2
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesChemical shift
Physical DescriptionLiquid; mp = 6-7 deg C; [Merck Index] Stench of an odor; [Alfa Aesar MSDS]

物理化学的性質

融点
11 °C · −11 °C(lit.)
沸点
185 · 185-190 °C(lit.)
比重(密度)
0.912 g/mL · 0.912 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.411(lit.)
闪点
192 °F · 192 °F
貯蔵温度
Sealed in dry,Room Temperature

化学的性質

化学的特性YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (100%): 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 48 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 2 件

Chemical: Butanoic acid, 3,3-dimethyl-

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

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk
3
tsca
TSCA listed
ridadr
UN 3265 8/PG 2
hs_code
29159000
risk_code
34
化審法
(2)-608

化学と産業

用途と製造

General Manufacturing InformationButanoic acid, 3,3-dimethyl-: ACTIVE

応用分野

使用3,3-Dimethylbutyric Acid is used in the synthesis of imidazo[4,5-c]pyridine derivatives as anitmicrobial agents.

上流・下流製品情報

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

補足説明

定義ChEBI: 3,3-dimethylbutyric acid is a dimethylbutyric acid in which both methyl substituents are at C3; used as an intermediate in the synthesis of medicines and agricultural chemicals.

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