3-羟基丁酸乙酯

Description

ethyl 3-hydroxybutyrate is identified by CAS 5405-41-4, molecular formula C6H12O3 and molecular weight 132.08 g/mol. UNII 52008C87PV; ChEBI 87685; InChIKey OMSUIQOIVADKIM-UHFFFAOYSA-N. Boiling Point: 338 °F at 760 mmHg (NTP, 1992); Boiling Point: 170.00 to 175.00 °C. @ 760.00 mm Hg; Boiling Point: 170 °C; 67 °C (4 mm Hg).

Identification

CAS Registry Number	5405-41-4
PubChem CID	62572
Molecular formula	C6H12O3
Molecular weight	132.08 g/mol
IUPAC name	ethyl 3-hydroxybutanoate
InChIKey	OMSUIQOIVADKIM-UHFFFAOYSA-N
UNII (FDA)	52008C87PV
ChEBI ID	CHEBI:87685
FEMA number	3428
JECFA number	594

Computed Descriptors

Molecular Weight	132.16
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	132.078644241
Monoisotopic Mass	132.078644241
Topological Polar Surface Area	46.5
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	338 °F at 760 mmHg (NTP, 1992)
Boiling Point	170.00 to 175.00 °C. @ 760.00 mm Hg
Boiling Point	170 °C; 67 °C (4 mm Hg)
Flash Point	148 °F (NTP, 1992)
Density	1.010-1.017
Refractive Index	1.416-1.424

Physical description & handling notes

• Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
• colourless viscous liquid with fruity grape green odour
• greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
• 100 g in 100 ml water at 23�C
• (in ethanol)
• 1.017 (NTP, 1992) - Denser than water; will sink

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Marshmallow, Roasted Nut No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	4% (66 / 1638)

GHS Hazard Classification

GHS notification summary	4% (66 / 1638)
Reported hazard statements	H226 (96%), H227

Documented Uses

• EPA Safer Chemical Functional Use Classes -> Solvents
• Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Butanoic acid, 3-hydroxy-, ethyl ester: ACTIVE

Synonyms

Ethyl 3-hydroxybutyrate; Ethyl 3-hydroxybutanoate; 5405-41-4; Ethyl beta-hydroxybutyrate; Butanoic acid, 3-hydroxy-, ethyl ester; Ethyl dl-3-hydroxybutyrate; FEMA No. 3428; Butyric acid, 3-hydroxy-, ethyl ester; Ethyl (1)-3-hydroxybutyrate; DTXSID6025305; 3-hydroxybutyric acid ethyl ester; NSC-8115; NSC-42916; 52008C87PV; DTXCID105305; CHEBI:87685

Frequently Asked Questions

What are the CAS number and molecular formula of ethyl 3-hydroxybutyrate?

CAS 5405-41-4; molecular formula C6H12O3; molecular weight 132.08 g/mol.

What other names is ethyl 3-hydroxybutyrate known by?

Ethyl 3-hydroxybutyrate, Ethyl 3-hydroxybutanoate, 5405-41-4, Ethyl beta-hydroxybutyrate, Butanoic acid, 3-hydroxy-, ethyl ester, Ethyl dl-3-hydroxybutyrate.

What is the regulatory status of ethyl 3-hydroxybutyrate?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is ethyl 3-hydroxybutyrate classified as hazardous?

4% of GHS notifications report no hazard classification (66 of 1638).

What are the key physical properties of ethyl 3-hydroxybutyrate?

Boiling Point: 338 °F at 760 mmHg (NTP, 1992); Boiling Point: 170.00 to 175.00 °C. @ 760.00 mm Hg; Boiling Point: 170 °C; 67 °C (4 mm Hg); Flash Point: 148 °F (NTP, 1992).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.