正丁基苯酞

Description

3-n-Butylphthalide is identified by CAS 6066-49-5, molecular formula C12H14O2 and molecular weight 190.10 g/mol. UNII 822Q956KGM; ChEBI 177504; InChIKey HJXMNVQARNZTEE-UHFFFAOYSA-N. Boiling Point: 177.00 to 178.00 °C. @ 15.00 mm Hg; Boiling Point: 113 °C (0.2 mm Hg); Density: 1.068-1.074.

Identification

CAS Registry Number	6066-49-5
PubChem CID	61361
Molecular formula	C12H14O2
Molecular weight	190.10 g/mol
IUPAC name	3-butyl-3H-2-benzofuran-1-one
InChIKey	HJXMNVQARNZTEE-UHFFFAOYSA-N
UNII (FDA)	822Q956KGM
ChEBI ID	CHEBI:177504
FEMA number	3334
JECFA number	1169

Computed Descriptors

Molecular Weight	190.24
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	190.099379685
Monoisotopic Mass	190.099379685
Topological Polar Surface Area	26.3
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	177.00 to 178.00 °C. @ 15.00 mm Hg
Boiling Point	113 °C (0.2 mm Hg)
Density	1.068-1.074
LogP	2.800
LogP	2.8
Refractive Index	1.524-1.529

Physical description & handling notes

• colourless, oily liquid; warm-spicy herbaceous aroma
• Slightly soluble in water; soluble in oil
• soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	68.8% (88 / 128)

GHS Hazard Classification

GHS notification summary	68.8% (88 / 128)
Reported hazard statements	H315 (31.2%), H319 (31.2%), H335 (30.5%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE
• Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.
• Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.

Synonyms

Butylphthalide; 6066-49-5; 3-n-Butylphthalide; 3-BUTYLPHTHALIDE; N-butylphthalide; 3-Butyl-1(3H)-isobenzofuranone; Phthalide, 3-butyl-; 1(3H)-Isobenzofuranone, 3-butyl-; 3-butyl-3H-2-benzofuran-1-one; dl-3-n-butylphthalide; FEMA No. 3334; DTXSID50863687; 822Q956KGM; butilftalida; butylphthalidum; RefChem:30840

Frequently Asked Questions

What are the CAS number and molecular formula of 3-n-Butylphthalide?

CAS 6066-49-5; molecular formula C12H14O2; molecular weight 190.10 g/mol.

What other names is 3-n-Butylphthalide known by?

Butylphthalide, 6066-49-5, 3-n-Butylphthalide, 3-BUTYLPHTHALIDE, N-butylphthalide, 3-Butyl-1(3H)-isobenzofuranone.

What is the regulatory status of 3-n-Butylphthalide?

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

Is 3-n-Butylphthalide classified as hazardous?

68.8% of GHS notifications report no hazard classification (88 of 128).

What are the key physical properties of 3-n-Butylphthalide?

Boiling Point: 177.00 to 178.00 °C. @ 15.00 mm Hg; Boiling Point: 113 °C (0.2 mm Hg); Density: 1.068-1.074; LogP: 2.800.

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.