3-Propylidenephthalide, (3Z)-
Basic information
- CAS
17369-59-4- Standard SMILES
CC/C=C1\OC(=O)c2ccccc21- InChIKey
NGSZDVVHIGAMOJ-YHYXMXQVSA-N- Molecular formula
- C11H10O2
- Average molar mass
- 174.2 g/mol
- Monoisotopic mass
- 174.06807956
Overview
3-Propylidene-1(3H)-isobenzofuranone is an isobenzofuranone.
Names & identifiers
- Preferred name
- 3-Propylidenephthalide, (3Z)-
- IUPAC
- (3Z)-3-propylidene-2-benzofuran-1-one
- English name
- FEMA 2952
- Molecular formula
- C11H10O2
- Molecular weight
- 174.2
Names & synonyms
94704-89-91(3H)-Isobenzofuranone, 3-propylidene-, (Z)-3-Propylidenephthalide, (3Z)-FEMA No. 2952, Z-LU204L9C7Y1(3H)-Isobenzofuranone, 3-propylidene-, (3Z)-RefChem:10685413-Propylideneisobenzofuran-1(3H)-one3-Propylidene phthalide(3Z)-3-propylidene-2-benzofuran-1-one(Z)-3-propylideneisobenzofuran-1(3H)-one(3Z)-3-Propylidene-1(3H)-isobenzofuranone
Show more names
3-PROPYLIDENEPHTHALIDEPROPYLIDENE PHTHALIDECELERIAXFEMA 2952PROPLIDENE PTHALIDEPROPYLIDINEPHTHALIDEN-PROPYLIDENEPHTHALIDEphthalide,3-propylidene3-N-PROPYLIDENEPHTHALIDE3-Propylidenephthalimide
MFCD00051813Butylphthalide Impurity 23UNII-WHD8YJ226PUNII-LU204L9C7YCCRIS 4708EINECS 241-402-8Phthalide, 3-propylidene(3Z)-3-propylidenephthalide
Database identifiers
- CAS
17369-59-4、94704-89-9- PubChem CID
- 5373603
- DTXSID
DTXSID801018094- ChEMBL
CHEMBL401203- ChEBI
CHEBI:197073- UNII
- LU204L9C7Y
- Nikkaji
- J3.083.141A
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Physicochemical properties
- Melting point
- 5 °C · 5 °C(lit.)
- Boiling point
- 170 °C12 · 170 °C12 mm Hg(lit.)
- Density
- 1.122 g/mL · 1.122 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.586(lit.)
- FEMA
- 2952 · 2952 | 3-PROPYLIDENEPHTHALIDE
- FLAVIS Number
- 10.005 · 10.005 | 3-Propylidenephthalide
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- Appearance
- Light yellow to yellow Liquid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. celery herbal cortex lovage maple fenugreek phenolic brothy vegetable brown
- Odor Type
- herbal
- biological source
- synthetic
- JECFA Number
- 1168 · 1168
- BRN
- 4486 · 4486
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NP7235000
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 23-24/25-37-24
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H317
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1B
- Precautionary statements
- P280-P301+P312+P330-P302+P352
Chemistry & industry
Applications
OccurrenceReported found in lovage root
Uses3-Propylidenephthalide is used in Celery Essential Oil and preparation method thereof.
General DescriptionClear yellow liquid.
Preparation methods
PreparationBy condensing phthalic anhydride and butyric anhydride at 175°C in the presence of sodium butyrate.
Suppliers
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Related reactions
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Compound notes
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