CAS 5466-06-8 Ethyl 3-mercaptopropionate (HCID 21625)

Overview

Ethyl 3-mercaptopropanoic acid is a carboxylic ester.

Names & identifiers

Preferred name: Ethyl 3-mercaptopropionate
IUPAC: ethyl 3-sulfanylpropanoate
English name: Ethyl 3-mercaptopropionate
Molecular formula: C5H10O2S
Molecular weight: 134.2

Names & synonyms

ETHYL 3-MERCAPTOPROPIONATE5466-06-8Ethyl 3-mercaptopropanoate3-Mercaptopropanoic acid ethyl esterPropanoic acid, 3-mercapto-, ethyl esterEthyl beta-mercaptopropionatePropionic acid, 3-mercapto-, ethyl esterFEMA No. 367722GQZ8P70DNSC-25754DTXSID7063922RefChem:595003

Show more names

FEMA 36775466/6/8 0:00:003-sulfanylpropanoateEthyl-3-thiopropionateEthyl 3-MercaptopropioteEthyl β-mercaptopropionate

DTXCID0041771226-771-5Ethyl 3-sulfanylpropanoate3-Mercaptopropionic Acid Ethyl EsterMFCD00004896Ethyl 3-mercaptopropanoic acidEthyl .beta.-mercaptopropionateEthyl 3-thiopropionate

Database identifiers

CAS: 5466-06-8
PubChem CID: 21625
DTXSID: DTXSID7063922
ChEMBL: CHEMBL3234723
ChEBI: CHEBI:173554
UNII: 22GQZ8P70D
EC Number: 226-771-5
Nikkaji: J101.168E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 27.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 8
Formal charge: 0
Complexity: 72.8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Sulfur Compounds

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Densitydensity: 1.054

Flavoring AgentsEU Flavoring substances

Solubility(in ethanol)

Boiling Point · 2 items

75.00 to 76.00 °C. @ 10.00 mm Hg

162 °C

Physicochemical properties

Boiling point: 75 · 75-76 °C/10 mmHg(lit.)
Density: 1.059 g/mL · 1.059 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.457(lit.)
FEMA: 3677 · 3677 | ETHYL 3-MERCAPTOPROPIONATE
FLAVIS Number: 12.083 · 12.083 | Ethyl 3-mercaptopropionate
Flash point: 72 °C · 72°C
pka: 9.72 · 9.72±0.10(Predicted)
form: Liquid
color: Clear colorless to yellow, may darken during storage
Odor: 0.1 % · at 0.10 % in propylene glycol. animal foxy fruity grape skunky
Odor Type: sulfurous
JECFA Number: 553 · 553
Stability: Stable. Combustible. Incompatible with strong oxidizing agents, strong bases.
LogP: 1.4 · 1.40
CAS DataBase Reference: 5466 · 5466-06-8(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): 3 · ETHYL 3-MERCAPTOPROPIONATE
EWG's Food Scores: 1 · 1
FDA UNII: 22 GQZ8P70D · 22GQZ8P70D
NIST Chemistry Reference: 3 · Propanoic acid, 3-mercapto-, ethyl ester(5466-06-8)
EPA Substance Registry System: 3 · Ethyl 3-mercaptopropionate (5466-06-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed
HS Code: 29309090 · 29309090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 0.8% (11 of 1442) of reports.

Warning

H315 (99.2%): 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 1442 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Propanoic acid, 3-mercapto-, ethyl ester

Propanoic acid, 3-mercapto-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] May cause irritation; [Sigma-Aldrich MSDS] See Methyl 3-mercaptopropionate.

Hazard Classes and CategoriesSkin Irrit. 2 (99.2%)

Safety data

tsca: TSCA listed
hs_code: 29309090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]

Use Classification · 3 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationPropanoic acid, 3-mercapto-, ethyl ester: ACTIVE

Applications · 2 items

OccurrenceReported found in Vitis labrusca and mountain papaya (C. pubescens).

UsesEthyl 3-Mercaptopropanoate is a useful synthetic intermediate. It can be used to prepare acylaminobutyldecahydroisoquinolines with HIV protease-inhibiting activities. It can also be used to prepare new anti-MRSA cephalosporins (cephalosporins C zinc salt, C258750).