2,2-Dimethylbutanoic acid

HCID 11684CAS 595-37-9
부분 구조 검색유사 구조 찾기

기본 정보

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

개요

2,2-dimethylbutyric acid is a branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies. It has a role as a metabolite.

이름 및 식별자

우선 이름
2,2-Dimethylbutanoic acid
IUPAC
2,2-dimethylbutanoic acid
영어명
2,2-Dimethylbutyric acid
분자식
C6H12O2
분자량
116.16

이름 및 동의어

2,2-Dimethylbutanoic acid2,2-DIMETHYLBUTYRIC ACID595-37-9Dimebutic AcidDTXSID0032811NSC-16045AY606CN05OCHEBI:38649NSC-741804DTXCID8012811ST-20 compoundRefChem:441399
이름 더 보기
NEOHEXANOIC ACIDDiMethylbutyric Aci2,2-Dimethylbutanoic2-Dimethylbutyricacid2,2-Dimethylbuttersαure2,2-two Methyl butyrateDIMETHYLETHYLACETIC ACID
2,2-DMB209-865-0Butanoic acid, 2,2-dimethyl-2,2-dimethyl-butyric acid2,2-dimethyl-butanoic acidButyric acid, 2,2-dimethyl-2.2-Dimethylbutyric aciddimethyl ethyl acetic acid

데이터베이스 식별자

CAS
595-37-9
PubChem CID
11684
DTXSID
DTXSID0032811
ChEMBL
CHEMBL286013
ChEBI
CHEBI:38649
UNII
AY606CN05O
EC Number
209-865-0
Nikkaji
J121.086F

물성

구조 계산 물성

XLogP
1.5
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

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
LogP1.9
Density0.928 @25 °C

물리화학적 성질

녹는점
-14 °C · -14°C
끓는 점
94 · 94-96 °C/5 mmHg (lit.)
밀도
0.928 g/mL · 0.928 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.4154(lit.)
인화점
175 °F · 175 °F
저장 조건
Refrigerator

화학적 성질

Colorless to light yellow or light green liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656
Hazard Classes and CategoriesSkin Irrit. 2 (96.2%)

안전 및 보호

Protective Action Criteria (PAC) · 3건

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

안전 데이터

wgk
3
HS 번호
29156000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36/37-36
기존화학 물질
KE-11274

화학 및 산업

응용 분야 · 2건

개요2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.

용도2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]

추가 설명

정의ChEBI: A branched-chain fatty acid and metabolite of the lactone prodrug simvastatin, whose sodium salt is potentially useful for the treatment of thalassaemias and haemoglobinopathies.

관련 반응

17건
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