기본 정보
- 표준 SMILES
O=C(O)CCS- InChIKey
DKIDEFUBRARXTE-UHFFFAOYSA-N- 분자식
- C3H6O2S
- 평균 분자량
- 106.15 g/mol
- 단동위원소 질량
- 106.00885043
개요
3-mercaptopropanoic acid is a mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. It has a role as an algal metabolite. It is a conjugate acid of a 3-mercaptopropionate.
이름 및 식별자
- 우선 이름
- 3-Mercaptopropionic Acid
- IUPAC
- 3-sulfanylpropanoic acid
- 현지명
- 3-메르캅토프로피온산
- 영어명
- 3-Mercaptopropionic acid
- 분자식
- C3H6O2S
- 분자량
- 106.14
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
107-96-0- PubChem CID
- 6514
- DTXSID
DTXSID8026775- ChEMBL
CHEMBL358697- ChEBI
CHEBI:44111- UNII
- B03TJ3QU9M
- EC Number
- 203-537-0
- Nikkaji
- J38.166G
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 38.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 52.8
실험 및 물리화학적 성질
LogP
0.430
0.43
Density
1.218 AT 21 °C
1.220-1.226 (20 °C)
1.218 @ 21°C
Color/Form
CLEAR LIQUID
AMORPHOUS CRYSTALS
Solubility
SOL IN WATER, ALCOHOL, BENZENE, & ETHER
Soluble
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
111 °C AT 15 MM HG
110.00 to 111.00 °C. @ 15.00 mm Hg
110-111 °C (15 mmHg)
Melting Point
16.8 °C
16.8 °C
물리화학적 성질
- 녹는점
- 15 · 15-18 °C (lit.)
- 끓는 점
- 110 · 110-111 °C/15 mmHg (lit.)
- 밀도
- 1.218 g/mL · 1.218 g/mL at 25 °C (lit.)
- 증기압
- 0.04 mm · 0.04 mm Hg ( 20 °C)
- 굴절률
- 20 · n20/D 1.492(lit.)
- FEMA
- 4587 · 4587 | 3-MERCAPTOPROPIONIC ACID
- 인화점
- 201 °F · 201 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 1 · pK1:;pK2:10.84(SH) (25°C)
- 물리적 상태
- 결정질 분말, 결정 및/또는 덩어리
- 색상
- 하얀색
- Specific Gravity
- 1.218 · 1.218
- 수소이온지수(pH)
- 2 · 2 (120g/l, H2O, 20℃)
- 냄새
- 유황 구운 냄새
- 냄새 유형
- 유황의
- 폭발한계
- 1.6 % · 1.60%(V)
- 수용성
- 녹는
- JECFA Number
- 1936 · 1936
- BRN
- 773807 · 773807
- 안정성
- 공기에 민감한, 흡습성
- 화장품 원료 기능
- 제모제헤어 웨이브 또는 스트레이트피부의 산화 스트레스를 줄이세요
- InChI
- 1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)
- InChIKey
- DKIDEFUBRARXTE-UHFFFAOYSA-N
- SMILES
- OC(=O)CCS
- LogP
- -2.3 at · -2.3 at 22℃
- NIST
- 3 · 3-Thiolpropanoic acid(107-96-0)
- EPA
- 3 · 3-Mercaptopropanoic acid (107-96-0)
- Absorption
- 270 nm · cut-off at 270nm
화학적 성질
clear colourless to yellowish liquid after melting
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 3.8% (36 of 942) of reports.
Danger
H290 (76.4%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 942 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
유해성 정보
Regulatory Information
Chemical: Propanoic acid, 3-mercapto-
Propanoic acid, 3-mercapto- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Propanoic acid, 3-mercapto- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 23-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/5591
3-Mercaptopropionic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Emergency treatment: irritants; [HSDB] An inhibitor of glutamate decarboxylase. It decreases the GAMMA-AMINOBUTYRIC ACID concentration in the brain, thereby causing convulsions. [ChemIDplus] A skin irritant; [HSDB] Causes cleft palate in mice at maternally toxic doses (maternal seizures); [REPROTOX] A corrosive substance that can cause injury to the skin, eyes, and respiratory tract; Inhalation may cause chemical pneumonitis; [MSDSonline]
Hazard Classes and Categories
Met. Corr. 1 (76.4%)
Acute toxicity (Oral) - Category 3
안전 및 보호
Protective Action Criteria (PAC)
1.2 [mg/m3]
13 [mg/m3]
80 [mg/m3]
독성 정보
Interactions
VALPROIC ACID INHIBITED THE INDUCTION OF SEIZURES BY 3-MERCAPTOPROPIONIC ACID; BOTH TONIC & CLONIC PHASES WERE SUPPRESSED & ONLY THE INITIAL PHASE REMAINED. IN 3-MERCAPTOPROPIONIC ACID TREATED RATS, THE ANTICONVULSANT ACTION OF VALPROIC ACID WAS ANTAGONIZED.
PRETREATMENT OF RATS WITH 50 MG/KG OF PHENOBARBITONE PROTECTED AGAINST THE DEVELOPMENT OF SEIZURES & ABOLISHED THE INCR IN MITOCHONDRIAL RESPIRATION PRODUCED BY 3-MERCAPTOPROPIONIC ACID.
3-MERCAPTOPROPIONIC ACID WAS MORE SENSITIVE TO THE ANTICONVULSIVE ACTION OF MUSCIMOL THAN WAS EITHER PENTYLENETETRAZOL OR BICUCULLINE.
Human Toxicity Excerpts
...EFFECTS OF LARGE NUMBER OF MERCAPTO ACIDS...ON SKIN OF...HUMANS. THE BETA-FORM DID NOT SENSITIZE HUMAN SUBJECTS, ALTHOUGH THE ALPHA-ISOMER GAVE AN INCIDENCE OF 10% SENSITIZATION.
IT IS...A SKIN IRRITANT.
Non-Human Toxicity Excerpts
THE ORAL LD50 IN RATS OF THE UNDILUTED LIQUID WAS 50-400 MG/KG. THE SYMPTOMS WERE SIMILAR TO THIOGLYCOLIC ACID--WEAKNESS & CONVULSIONS. DEATHS OCCURRED WITHIN 30 MIN AFTER DOSING.
LIQUID APPEARS TO BE ABSORBED DIRECTLY THROUGH THE GUINEA PIG SKIN WITH DEATHS FROM AS LOW AS 5 ML/KG. SEVERE DELAYED ESCHAR FORMATION WAS NOTED. A 10% SOLN IN WATER APPLIED AS COMPRESS TO GUINEA PIG SKIN ALSO PRODUCES SEVERE DAMAGE & ESCHARS. NO DEATHS WERE PRODUCED AT THIS CONCN. IT IS NOT A SKIN SENSITIZER IN GUINEA PIG.
3-MERCAPTOPROPIONIC ACID (1 MILLIMOLAR) INHIBITED THE POTASSIUM-EVOKED RELEASE OF ENDOGENOUS GAMMA-AMINOBUTYRIC ACID FROM SLICES OF RAT HIPPOCAMPUS & CEREBRAL CORTEX IN VITRO.
IP ADMIN TO RATS DECR THE BRAIN GLUTAMATE DECARBOXYLASE ACTIVITY & GAMMA-AMINOBUTYRIC ACID LEVELS, INCR GAMMA-AMINOBUTYRIC ACID AMINOTRANSFERASE ACTIVITY, & DOSE-DEPENDENTLY ALTERED THE PURKINJE CELL MORPHOLOGY. AMINO ACIDS IMBALANCE OCCURRED IN THE CEREBELLUM.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UF5270000
- ridadr
- UN 2922 8/PG 2
- 독성
- LD50 orally in Rabbit: 96 mg/kg
- HS 번호
- 29309070
- risk_code
- 25-34-23/24/25
- hazard_code
- T
- safety_code
- 7-26-36/37/39-45
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-23107
- F 고인화성물질
- 10-13
- 자연 발화 온도
- 662 °F
- Hazard Classifications
- Acute Tox. 3 OralAcute Tox. 4 InhalationEye Dam. 1Met. Corr. 1Skin Corr. 1B
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- 유해 물질 데이터
- 107-96-0(Hazardous Substances Data)
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that act in the brain stem or spinal cord to produce tonic or clonic convulsions, often by removing normal inhibitory tone. They were formerly used to stimulate respiration or as antidotes to barbiturate overdose. They are now most commonly used as experimental tools.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for their pharmacological actions on GABAergic systems. GABAergic agents include agonists, antagonists, degradation or uptake inhibitors, depleters, precursors, and modulators of receptor function.
용도 및 제조
Uses
Used as a stabilizer, antioxidant, catalyst, chemical intermediate, and experimental convulsant agent; [HSDB]
STABILIZER; ANTIOXIDANT; CATALYST; CHEMICAL INTERMEDIATE
HAS BEEN TRIED IN COLD-WAVE PREPARATIONS
AS EXPERIMENTAL CONVULSANT AGENT
CHEM INT FOR 3,3'-THIODIPROPIONIC ACID-MAY BE UNISOLATED
For more Uses (Complete) data for 3-MERCAPTOPROPIONIC ACID (8 total), please visit the HSDB record page.
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
2023: 1,000,000 - <8,500,000 lb
(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
Methods of Manufacturing
REACTION OF BETA-PROPIOLACTONE WITH SODIUM HYDROGEN SULFIDE.
PROBABLY BY REACTION OF PROPENOIC ACID WITH HYDROGEN SULFIDE IN THE PRESENCE OF AN ALKALINE CATALYST
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Cosmetics -> Hair waving or straightening; Reducing; Depilatory
General Manufacturing Information
Plastics Material and Resin Manufacturing
Propanoic acid, 3-mercapto-: ACTIVE
응용 분야
용도3-Mercaptopropionic acid is widely used in food and beverage industries as a flavoring agent. It is used in the production of PVC stabilizers, which are used as chain transfer agents in polymerizations. It can be used as primary or secondary, color stabilizer in combination with phenolic antioxidant for polymers.
일반 설명3-Mercaptopropionic acid (3-MPA) is used as a self-assembled monolayer (SAM) with a thiol and carboxylic groups. It has short carbon chains and is mainly used as a capping agent on a variety of nanoparticles.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3.
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