부틸(터셔리)아세트산

tert-Butylacetic acid

HCID 14057CAS 1070-83-3
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(C)(C)CC(=O)O
InChIKey
MLMQPDHYNJCQAO-UHFFFAOYSA-N
분자식
C6H12O2
평균 분자량
116.16 g/mol
단동위원소 질량
116.08372962

개요

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.

이름 및 식별자

우선 이름
tert-Butylacetic acid
IUPAC
3,3-dimethylbutanoic acid
현지명
부틸(터셔리)아세트산
영어명
3,3-Dimethylbutyric acid
분자식
C6H12O2
분자량
116.16

이름 및 동의어

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
이름 더 보기
TERT-뷰틸아세트산부틸(터셔리)아세트산3,3,3-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP
1.4
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
8

실험 및 물리화학적 성질

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]

물리화학적 성질

녹는점
11 °C · −11 °C(lit.)
끓는 점
185 · 185-190 °C(lit.)
밀도
0.912 g/mL · 0.912 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.411(lit.)
인화점
192 °F · 192 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk
3
tsca
TSCA listed
ridadr
UN 3265 8/PG 2
HS 번호
29159000
risk_code
34
hazard_code
C,Xi

화학 및 산업

용도 및 제조

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

응용 분야

용도3,3-Dimethylbutyric Acid is used in the synthesis of imidazo[4,5-c]pyridine derivatives as anitmicrobial agents.

상·하류 제품 정보

상류 원료

공급사50 곳

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]

추가 설명

정의ChEBI: 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.

관련 반응

37건
반응 기록 만들기

연결된 노트

불러오는 중…