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Home › Product Catalog › 3-n-Butylphthalide

3-n-Butylphthalide

CAS 6066-49-5C12H14O2MW 190.10 g/mol

3-n-Butylphthalide (CAS 6066-49-5) — formula C12H14O2, molecular weight 190.10 g/mol.

Specifications

CAS Number6066-49-5
Molecular FormulaC12H14O2
Molecular Weight190.10 g/mol
Boiling Point177.00 to 178.00 °C. @ 15.00 mm Hg
LogP2.800
ApplicationsUse Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE

Where it is used

Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE.

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What this product is

3-n-Butylphthalide is a chemical compound with CAS registry number 6066-49-5 and molecular formula C12H14O2 (molecular weight 190.10 g/mol).

Identification

CAS number: 6066-49-5

Its molecular formula C12H14O2 comprises 12 C, 14 H, 2 O atoms.

Also known as: 3-n-Butylphthalide · 3-butylphthalide

Frequently Asked Questions

What is the CAS number of 3-n-Butylphthalide?

The CAS registry number of 3-n-Butylphthalide is 6066-49-5.

What is the molecular formula and molecular weight of 3-n-Butylphthalide?

Molecular formula C12H14O2, molecular weight 190.10 g/mol.

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

It is also registered under: 3-n-Butylphthalide, 3-butylphthalide.

What are the documented applications of 3-n-Butylphthalide?

Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: 1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE.

PubChem Public Data

Public-database records for 3-n-Butylphthalide (CAS 6066-49-5), reproduced here for independent cross-checking.

Safety classification and hazard statements

GHS notification summary68.8% (88 / 128)
Reported hazard statementsH315 (31.2%), H319 (31.2%), H335 (30.5%)

This chemical does not meet GHS hazard criteria for 68.8% (88 of 128) of all reports.

H315 (31.2%): Causes skin irritation [Warning Skin corrosion/irritation]

Regulatory listings

Regulatory & Food ContactEU 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 summary68.8% (88 / 128)

Physical description and handling notes

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

Reported physical properties

沸点177.00 to 178.00 °C. @ 15.00 mm Hg
沸点113 °C (0.2 mm Hg)
密度1.068-1.074
LogP2.800
LogP2.8
折射率1.524-1.529

How this substance is indexed

CAS Registry Number6066-49-5
PubChem CID61361
分子式C12H14O2
分子量190.10 g/mol
IUPAC 名称3-butyl-3H-2-benzofuran-1-one
InChIKeyHJXMNVQARNZTEE-UHFFFAOYSA-N
UNII（FDA）822Q956KGM
ChEBI 编号CHEBI:177504
FEMA 编号3334
JECFA 编号1169

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.

Names this substance appears under

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

Computed molecular descriptors

分子量190.24
XLogP32.8
氢键供体数0
氢键受体数2
可旋转键数3
精确质量190.099379685
单同位素质量190.099379685
拓扑极性表面积26.3
重原子数14
形式电荷0

Database abstract

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. 沸点: 177.00 to 178.00 °C. @ 15.00 mm Hg; 沸点: 113 °C (0.2 mm Hg); 密度: 1.068-1.074.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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