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Cas Database |
| Name |
3-Butylidenephthalide |
EINECS | 208-991-3 |
| CAS No. | 551-08-6 | Density | 1.204 g/cm3 |
| PSA | 26.30000 | LogP | 2.99800 |
| Solubility | N/A | Melting Point |
82.5°C |
| Formula | C12H12O2 | Boiling Point | 312°Cat760mmHg |
| Molecular Weight | 188.226 | Flash Point | 113 ºC |
| Transport Information | N/A | Appearance | N/A |
| Safety | Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes. | Risk Codes | R22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
Phthalide,3-butylidene- (6CI,7CI,8CI);Butylidenephthalide;Ligusticum lactone;NSC 325307;1(3H)-Isobenzofuranone,3-butylidene-; |
Article Data | 17 |
3-Butylidenephthalide Chemical Properties
Molecular Structure of 3-Butylidenephthalide (CAS NO.551-08-6):
IUPAC Name: (3Z)-3-Butylidene-2-benzofuran-1-one
Molecular Weight: 188.22248 [g/mol]
Molecular Formula: C12H12O2
XLogP3-AA: 3.2
H-Bond Donor: 0
H-Bond Acceptor: 2
EINECS: 208-991-3
FEMA: 3333
Index of Refraction: 1.631
Molar Refractivity: 55.69 cm3
Molar Volume: 156.2 cm3
Surface Tension: 53.2 dyne/cm
Density: 1.204 g/cm3
Flash Point: 127.9 °C
Enthalpy of Vaporization: 55.29 kJ/mol
Boiling Point: 312 °C at 760 mmHg
Vapour Pressure: 0.000545 mmHg at 25 °C
Classification Code: Skin / Eye Irritant
Product Categories: Phthalides; A-B; Alphabetical Listings; Flavors and Fragrances
3-Butylidenephthalide Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 659, 1983. | |
| rat | LD50 | oral | 1850mg/kg (1850mg/kg) | Food and Chemical Toxicology. Vol. 21, Pg. 659, 1983. |
3-Butylidenephthalide Consensus Reports
Reported in EPA TSCA Inventory.
3-Butylidenephthalide Safety Profile
Safety Information of 3-Butylidenephthalide (CAS NO.551-08-6):
Hazard Codes: Xn .gif){kind=small}
Risk Statements: 22
22: Harmful if swallowed
Safety Statements: 23
33: Take precautionary measures against static discharges
WGK Germany: 2
RTECS: TI3692500
Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
3-Butylidenephthalide Specification
3-Butylidenephthalide (CAS NO.551-08-6), its Synonyms are 1(3H)-Isobenzofuranone, 3-butylidene- ; 3-Butylidene phthalide ; 3-Butylidene-1(3H)-isobenzofuranone ; Ligusticum lactone ; Phthalide, 3-butylidene- ; n-Butylidene phthalide ; BdPh ; Butylidene phthalide .
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