3D Mol Similar

3-Mercaptopropionic acid

Iupac Name：3-sulfanylpropanoic acid

CAS No.: 107-96-0

Molecular Weight：106.139

Modify Date.: 2022-11-29 11:28

Introduction: A compound suitable for amino acid analysis by means of OPA View more+

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1. Names and Identifiers

1.1 Name: 3-Mercaptopropionic acid
1.2 Synonyms: 2-mercaptoethanecarboxylic acid 3-mercaptopropanoic acid 3-mercaptopropionic 3-mercapto-propionic acid 3-MPA 3-Sulfanylpropanoic acid 3-Thiopropion acid 3-thiopropionic acid 4-03-00-00726 B-THIOPROPIONIC ACID EINECS 203-537-0 Hydracrylic acid, 3-thio- MFCD00004897 Propanoic acid, 3-mercapto- SH2VQ Thiohydracrylic acid Thiopropionic acid UNII-B03TJ3QU9M Β-Mercaptopropanoic acid Β-mercaptopropionic acid Β-thiopropionic acid

1.3 CAS No.: 107-96-0

1.4 CID: 6514

1.5 EINECS(EC#): 203-537-0

1.6 Molecular Formula: C3H6O2S (isomer)

1.7 Inchi: InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)

1.8 InChkey: DKIDEFUBRARXTE-UHFFFAOYSA-N

1.9 Canonical Smiles: C(CS)C(=O)O

1.10 Isomers Smiles: C(CS)C(=O)O

2. Properties

2.1 Density: 1.218

2.1 Melting point: 17-19℃

2.1 Boiling point: 110-111℃ (15 mmHg)

2.1 Refractive index: 1.491-1.493

2.1 Flash Point: 93℃

2.1 Precise Quality: 106.00900

2.1 PSA: 76.10000

2.1 logP: 0.39090

2.1 Appearance: Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: clear colourless to yellowish liquid after melting

2.4 Color/Form: CLEAR LIQUID|AMORPHOUS CRYSTALS

2.5 Odor: STRONG & ACRID, SULFIDE LIKE ODOR

2.6 PH: 2 (120g/l, H2O, 20℃)

2.7 Physical: Liquid

2.8 pKa: pK1:;pK2:10.84(SH) (25°C)

2.9 Water Solubility: Soluble

2.10 Spectral Properties: INDEX OF REFRACTION: 1.4911 AT 20 DEG C/D
IR: 15547 (Sadtler Research Laboratories Prism Collection)
NMR: 9356 (Sadtler Research Laboratories Spectral Collection)

2.11 Stability: Has not been fully evaluated.

2.12 StorageTemp: Keep away from sources of ignition. Store in a cool, dry place. Store in a tightly closed container. Corrosives area.

3. Use and Manufacturing

3.1 Definition: ChEBI: A mercaptopropanoic acid that is propanoic acid carrying a sulfanyl group at position 3. 3-Mercaptopropionic acid Preparation Products And Raw materials Raw materials

3.2 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 656 companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 95 of 656 companies. For more detailed information, please visit ECHA C&L website

Of the 12 notification(s) provided by 561 of 656 companies with hazard statement code(s):

H290 (80.57%): May be corrosive to metals [Warning Corrosive to Metals]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (75.76%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H332 (83.42%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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.

Precautionary Statement Codes
P234, P260, P261, P264, P270, P271, P280, P301+P310, P301+P330+P331, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P330, P363, P390, P404, P405, and P501

3.3 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

3.4 Usage: A compound suitable for amino acid analysis by means of OPA

4. Safety and Handling

4.1 Symbol: GHS05, GHS06

4.1 Hazard Codes: T

4.1 Signal Word: Danger

4.1 Risk Statements: R23/24/25;R34

4.1 Safety Statements: S26;S36/37/39;S45

4.1 Packing Group: III

4.1 Other Preventative Measures: ADEQUATE VENTILATION & PREVENTION OF CONTACT WITH BODY SURFACES ARE NEEDED IN HANDLING IN INDUSTRY.

4.2 Hazard Class: 8

4.2 Hazard Declaration: H301-H314

4.2 RIDADR: UN 2922

4.2 Caution Statement: P280-P301 + P310-P305 + P351 + P338-P310

4.2 WGK Germany: 1

4.2 RTECS: UF5270000

4.2 Report: Reported in EPA TSCA Inventory.

4.3 Safety: Hazard Codes:?T
Risk Statements: 25-34-23/24/25
R25 :Toxic if swallowed.?
R34:Causes burns.?
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 7-26-36/37/39-45
S7:Keep container tightly closed.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2922 8/PG 2
WGK Germany: 1
RTECS: UF5270000
F: 10-13 (Keep under argon; Malodorous)
HazardClass: 8
PackingGroup: III
HS Code: 29309070
Poison by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic fumes of SO_x. See also?MERCAPTANS.

4.4 Sensitive: Air Sensitive & Hygroscopic

4.5 Specification: ?3-Mercaptopropionic acid, its cas register number is 107-96-0. It also can be called Thiopropionic acid ; 3-Thiopropanoic acid ; beta-Mercaptopropionic acid. And its IUPAC name is? 3-Sulfanylpropanoic acid. Its product categories are?organic acids;self assembly & contact printing;self-assembly materials;thiols.? L-serine (CAS NO.56-45-1) is stable under normal temperatures and pressures. It's incompatibilities with other materials incompatible materials, reducing agents, bases. Its hazardous decomposition products are carbon monoxide, oxides of sulfur, carbon dioxide. 3-Mercaptopropionic acid (107-96-0) should be stored in a tightly closed container, corrosives area, or stored in a cool, dry place. And it should keep away from sources of ignition. 3-Mercaptopropionic acid (107-96-0) should keep away from heat, sparks and flame. Wash thoroughly after handling. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Remove contaminated clothing and wash before reuse. Use only in a chemical fume hood.

4.6 Toxicity

1.	???	orl-rat LD50:96?mg/kg	???	TRIPA7 ?? Tin Research Institute, Publication .(The Institute,Middlesex, England.:?)1973,1.
2.	???	ipr-rat LD50:66?mg/kg	???	AGACBH ?? Agents and Actions, A Swiss Journal of Pharmacology. 1 (5)(1970),231.

3-Mercaptopropionic acid?haven't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65.
Other: See actual entry in RTECS for complete information. The toxicological properties have not been fully investigated.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Corrosive to metals, Category 1

Acute toxicity - Oral, Category 3

Skin corrosion, Category 1B

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H290 May be corrosive to metals H301 Toxic if swallowed H314 Causes severe skin burns and eye damage H318 Causes serious eye damage H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P234 Keep only in original packaging. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P390 Absorb spillage to prevent material damage. P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P406 Store in a corrosion resistant/...container with a resistant inner liner. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

107-96-0Total: 29 Synthesis Route

79-10-7 464 Suppliers

107-96-0 257 Suppliers

Literatures:
Atofina Patent: US6689907 B1, 2004 ; Location in patent: Page column 7 ;
Yield: ~89%

56-89-3 541 Suppliers

107-96-0 257 Suppliers

Literatures:
B.Ph.P., , vol. 3, p. 22
Yield: null

57-57-8 63 Suppliers

107-96-0 257 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 70, p. 1000 US2449989 , ;
Yield: null

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8. Precursor and Product

precursor:

590-92-1

7446-81-3

67616-46-0

93664-13-2

292638-85-8

7732-18-5

5398-29-8

141-76-4

59-53-0

383401-15-8

57-57-8

6302-95-0

1119-62-6

2241-21-6

873-00-7

54819-78-2

3908-42-7

17356-08-0

56-89-3

79-10-7

41345-70-4

6291-62-9

View all

product :

4265-57-0

67616-46-0

27144-18-9

927-91-3

5961-88-6

646-01-5

4938-00-5

4265-59-2

3033-29-2

2935-95-7

13735-04-1

5466-06-8

2487-39-0

1119-62-6

24383-50-4

2242-96-8

7244-82-8

44826-45-1

19721-22-3

120209-09-8

79-42-5

84228-83-1

41345-70-4

View all

9. Other Information

9.0 Usage: 3-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. It acts as a sulfide ion equivalent and is utilized in the preparation of diaryl sulfide from aryl iodide.

9.1 Storage Conditions: REACTION OF BETA-PROPIOLACTONE WITH SODIUM HYDROGEN SULFIDE.|PROBABLY BY REACTION OF PROPENOIC ACID WITH HYDROGEN SULFIDE IN THE PRESENCE OF AN ALKALINE CATALYST

9.2 Dissociation Constants: PKA: 4.34

9.3 Preventive Measures: ADEQUATE VENTILATION & PREVENTION OF CONTACT WITH BODY SURFACES ARE NEEDED IN HANDLING IN INDUSTRY.

9.4 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.

9.5 Mesh: 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. (See all compounds classified as GABA Agents.)|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. (See all compounds classified as Convulsants.)|Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

9.6 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.

9.7 Mesh Entry Terms: 3 Mercaptopropanoic Acid

9.8 Production: 1,000,000 - 10,000,000 lb|(1979) PROBABLY GREATER THAN 2.27X10+6 GRAMS|(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS

9.9 Manufacturing Info: All other chemical product and preparation manufacturing|Propanoic acid, 3-mercapto-: ACTIVE

9.10 Use Classification: Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes|Flavoring Agents -> JECFA Flavorings Index|Cosmetics -> Depilatory; Hair waving or straightening; Reducing

10. Computational chemical data

Molecular Weight: 106.139g/mol
Molecular Formula: C₃H₆O₂S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 106.00885060
Monoisotopic Mass: 106.00885060
Complexity: 52.8
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 38.3
Heavy Atom Count: 6
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAACACEwACACAAAAgQIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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3-Mercaptopropionic acid