기본 정보
- 표준 SMILES
O=C(O)CCO- InChIKey
ALRHLSYJTWAHJZ-UHFFFAOYSA-N- 분자식
- C3H6O3
- 평균 분자량
- 90.08 g/mol
- 단동위원소 질량
- 90.03169405
개요
3-hydroxypropionic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It is an omega-hydroxy-short-chain fatty acid and a 3-hydroxy monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-hydroxypropionate.
이름 및 식별자
- 우선 이름
- 3-Hydroxypropionic acid
- IUPAC
- 3-hydroxypropanoic acid
- 영어명
- 3-Hydroxypropionic acid
- 분자식
- C3H6O3
- 분자량
- 90.08
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
503-66-2- PubChem CID
- 68152
- DTXSID
DTXSID50198305- ChEMBL
CHEMBL1205969- ChEBI
CHEBI:33404- UNII
- C4ZF6XLD2X
- EC Number
- 207-974-8
- Nikkaji
- J6.213H
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 57.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 50
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 16.8 °C · 16.8°C (estimate)
- 끓는 점
- 212 °C · 212°C (rough estimate)
- 밀도
- 1.066 g/mL · 1.066 g/mL at 25 °C
- 굴절률
- 1.4489 · 1.4489
- 인화점
- 110 ° · >110°
- 저장 조건
- 2 · 2-8°C
- 용해도
- 에탄올, 메탄올, 물에 용해됨
- 산도 계수 (pKa)
- 4.51 · 4.51(at 25℃)
- 물리적 상태
- 무색 용액
- 색상
- 무색 내지 거의 무색
- 수용성
- 270.1 g/L · 270.1g/L(25℃)
- 화장품 원료 기능
- 피부 컨디셔닝 - 기타
- InChI
- InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
- InChIKey
- ALRHLSYJTWAHJZ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCO
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.
Danger
H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
독성 정보
Health Effects
Chronically high levels of hydroxypropionic acid are associated with at least 5 inborn errors of metabolism including: Biotinidase deficiency, Malonic Aciduria, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Methylmalonic Aciduria, Methylmalonic, Aciduria Due to Cobalamin-Related Disorders and Propionic acidemia.
Toxicity Summary
3-hydroxypropionic acid (3HP) toxicity is mediated by 3-hydroxypropionic aldehyde (reuterin). 3HP toxicity is also proposed to be related to inhibition of the chorismate and threonine super-pathways. Generally, the toxicity mechanism of 3HP is not understood at the molecular level. (A15450)
안전 데이터
- wgk
- WGK 1
- HS 번호
- 29181990
- risk_code
- 36/37/38-41-37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-39
- 기존화학 물질
- KE-20869
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
응용 분야
개요3-Hydroxypropionic acid (3-HP) is considered as a potential building block either for organic synthesis or high performance polymers.It is a 3-carbon carboxylic acid, structural isomer of lactic acid, which naturally exists in some thermophilic archaea and bacteria. This organic compound has been pointed out by the US Department of Energy as a promising biomass derivate, which could potentially be used for the production of high added-value chemicals like1,3-propanediol, acrylic acid, acrylamide, and bioplastics. Being 3-HP a commercially valuable, important platform chemical, researches have been conducted about its production on commercial scale, mainly from renewable sources. The biological production of 3-HP from glycerol and glucose, both based on microbial fermentation, are among the main routes studied. More specifically, research activities have been devoted to goals such as identifying novel biochemical pathways, metabolic engineering of microbial strains for the production of 3-HP, and improvements of cultivation techniques to increase 3-HP production titers. Despite intense research efforts, there are still important bottlenecks for cost efficient, large scale biological production of 3-Hydroxypropionic Acid.
용도A three carbon non-chiral compound, 3-Hydroxypropionic acid can be used as a building block for industrial chemicals.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group.
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연결된 노트
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