기본 정보
- 표준 SMILES
CC(C)(O)CC(=O)O- InChIKey
AXFYFNCPONWUHW-UHFFFAOYSA-N- 분자식
- C5H10O3
- 평균 분자량
- 118.13 g/mol
- 단동위원소 질량
- 118.06299418
이름 및 식별자
- 우선 이름
- 3-Hydroxyisovaleric acid
- IUPAC
- 3-hydroxy-3-methylbutanoic acid
- 현지명
- 베타-하이드록시이소발레산
- 영어명
- beta-Hydroxyisovaleric Acid
- 분자식
- C5H10O3
- 분자량
- 118.13
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
625-08-1- PubChem CID
- 69362
- DTXSID
DTXSID20211535- ChEMBL
CHEMBL4303793- ChEBI
CHEBI:37084- UNII
- 3F752311CD
- EC Number
- 626-699-8
- Nikkaji
- J100.466B
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 95
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- -80 °C · -80 °C (lit.)
- 끓는 점
- 88 °C/1 · 88 °C/1 mmHg (lit.)
- 밀도
- 0.938 g/mL · 0.938 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.4415(lit.)
- 인화점
- 113 °C · 113 °C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 10 · DMF:10.0(Max Conc. mg/mL);84.65(Max Conc. mM)DMSO:10.0(Max Conc. mg/mL);84.65(Max Conc. mM)Ethanol:10.0(Max Conc. mg/mL);84.65(Max Conc. mM)PBS (pH 7.2):10.0(Max Conc. mg/mL);84.65(Max Conc. mM)
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 4.38 · 4.38±0.10(Predicted)
- Specific Gravity
- 1.1 · 1.10
- 색상
- 옅은 노랑
- 수용성
- 물과 에탄올에 용해됩니다.
- BRN
- 1743952 · 1743952
- 화장품 원료 기능
- 항산화제
- InChI
- 1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
- InChIKey
- AXFYFNCPONWUHW-UHFFFAOYSA-N
- SMILES
- CC(C)(O)CC(O)=O
화학적 성질
colorless to light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
독성 정보
Health Effects
Chronically high levels of 3-hydroxyisovaleric acid are associated with at least 4 inborn errors of metabolism including: 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency, 3-Methylglutaconic Aciduria Type I, Biotinidase deficiency and Isovaleric Aciduria.
Toxicity Summary
3-Hydroxyisovaleric acid is a normal human metabolite excreted in the urine. Elevated levels of this compound are found in several disorders due to impairment of renal reclamation of biotin. Levels may also be increased from prolonged consumption of raw egg-whites.
안전 데이터
- wgk
- 3
- ridadr
- UN 3334
- HS 번호
- 29181990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 10-13-21
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
개요β-Hydroxy β-methylbutyric acid (HMB), or β-hydroxy β- methylbutyrate, is a metabolite of the essential amino acid leucine and is synthesized in the human body. It plays a part in protein synthesis and was discovered by Dr. Steven L. Nissen at Iowa State University. It has been used in scientific studies to purportedly increase muscle mass and decrease muscle breakdown. Nissen held the original patent on the metabolite as a nutritional supplement. It was discovered in pigs, and small quantities can also be found in grapefruit, alfalfa, and catfish. As a supplement it is usually sold as a calcium salt. Research published in the Journal of Applied Physiology has shown that HMB may have an effect on increasing muscle weight and strength. A review in Nutrition & Metabolism provides an in depth and objective analysis of HMB research. The same study lists as HMB' s proposed mechanisms of action the following: Increased sarcolemmal integrity via conversion to HMG-CoA Enhanced protein synthesis via the mTOR pathway Depression of protein degradation through inhibition of the ubiquitin pathway Three grams of Calcium beta-hydroxy-beta-methylbutyrate per day may help muscles combat protein breakdown, assist in muscle repair and support increased endurance. Studies suggest its benefits may be greater for the untrained. Also, well-controlled scientific studies have found increases in muscle mass and decreases in body fat in 70 year old men. It has helped patients with chronic obstructive pulmonary disease in hospital intensive care units, muscle wasting associated with HIV or AIDS and with cancer, and trauma victims with severe injuries. The human body produces about 0.2 - 0.4 grams per day. Standard doses in research studies have been 1.5 to 3.0 grams per day, usually divided into two doses.
용도β-Hydroxyisovaleric Acid is a metabolite of the essential amino acid Leucine and is synthesized in the human body. Studies suggest that β-Hydroxyisovaleric Acid may have an effect on increasing muscle weight and strength. The presence of elevated β-Hydroxyisovaleric Acid is a sensitive marker of biotin deficiency and may indicate the presence of a genetic disorder such as biotinidase deficiency or holocarboxylase synthetase deficiency.
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A 3-hydroxy monocarboxylic acid that is isovaleric acid substituted at position 3 by a hydroxy group. Used as indicator of biotin deficiency.
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