Basic information
- CAS
3413-15-8- Standard SMILES
CCCCC1OC(=O)c2ccccc21- InChIKey
HJXMNVQARNZTEE-UHFFFAOYSA-N- Molecular formula
- C12H14O2
- Average molar mass
- 190.24 g/mol
- Monoisotopic mass
- 190.09937969
Overview
Butylphthalide is a member of benzofurans.
Names & identifiers
- Preferred name
- Butylphthalide
- IUPAC
- 3-butyl-3H-2-benzofuran-1-one
- English name
- 3-N-Butylphthalide
- Molecular formula
- C12H14O2
- Molecular weight
- 190.24
Names & synonyms
Butylphthalide6066-49-53-n-Butylphthalide3-BUTYLPHTHALIDEN-butylphthalide3-Butyl-1(3H)-isobenzofuranonePhthalide, 3-butyl-1(3H)-Isobenzofuranone, 3-butyl-3-butyl-3H-2-benzofuran-1-onedl-3-n-butylphthalideFEMA No. 3334DTXSID50863687
Show more names
FEMA 3334ButylphathlideBUTYLPHTHALIDE, 3-n-(P)CL234
822Q956KGMbutilftalidabutylphthalidumRefChem:30840DTXCID70812273228-000-83-butylisobenzofuran-1(3H)-one3-N-BUTYLPHATHLIDE
Database identifiers
- CAS
3413-15-8、6066-49-5- PubChem CID
- 61361
- DTXSID
DTXSID50863687- ChEMBL
CHEMBL248594- ChEBI
CHEBI:177504- UNII
- 822Q956KGM
- EC Number
- 228-000-8
- Nikkaji
- J15.116E
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 212
Experimental & physicochemical properties
LogP
2.800
2.8
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.068-1.074
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water; soluble in oil
soluble (in ethanol)
Boiling Point
177.00 to 178.00 °C. @ 15.00 mm Hg
113 °C (0.2 mm Hg)
Refractive Index1.524-1.529
Physical Descriptioncolourless, oily liquid; warm-spicy herbaceous aroma
Physicochemical properties
- Boiling point
- 265.75 °C · 265.75°C (rough estimate)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 68.8% (88 of 128) of all reports.
Warning
H315 (31.2%): 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 128 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone, 3-butyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
1(3H)-Isobenzofuranone, 3-butyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1(3H)-Isobenzofuranone, 3-butyl-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (31.2%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
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.
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1(3H)-Isobenzofuranone, 3-butyl-: ACTIVE
Applications
OccurrenceReported found in Levisticum officinale (lovage) and L. acutilobum; also in celery oil.
Uses3-Butylphthalide is a cardiovascular drug used for the treatment of cerebral ischemic stroke. This interesting Lactone finds use in the composing of meat flavors, spice blends, etc.
Preparation methods
PreparationFrom celery oil; from phthalide via bromination and subsequent reaction of the resulting phthalidic acid with n-butyl magnesium bromide.
Suppliers
Related reactions
4 records
Compound notes
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