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| CAS No.: | 581-12-4 |
|---|---|
| Name: | (-)-Ngainone |
| Molecular Structure: | |
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| Formula: | C15H22O3 |
| Molecular Weight: | 250.338 |
| Synonyms: | Ipomeamaron; |
| Density: | 1.016g/cm3 |
| Boiling Point: | 343.6°Cat760mmHg |
| Flash Point: | 161.6°C |
| Safety: | A poison by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors. |
| PSA: | 39.44000 |
| LogP: | 3.89510 |
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Chemistry
Product Name: 2-Pentanone, 4-methyl-1-[(2S,5R)-2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl]-
Registry Number: 581-12-4
IUPAC Name: 1-[(2R,5S)-5-furan-3-yl-2-methyloxolan-2-yl]-4-methylpentan-2-one
Synonyms: 1-(5-(3-Furyl)tetrahydro-2-methyl-2-furyl)-4-methyl-2-pentanone, (2R,5S)-(-) ; Ngaione
Systematic Name: 2-Pentanone, 1-(5-(3-furyl)-2-methyl-tetrahydro-2-furyl)-4-methyl-, (2R,5S)-(-)- ; 2-Pentanone, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl-(2,3'-bifuran)-5-yl)-, (2S-cis)- (9CI)
Molecular Weight: 250.33338 [g/mol]
Molecular Formula: C15H22O3
XLogP3-AA: 2.3
H-Bond Donor: 0
H-Bond Acceptor: 3
Surface Tension: 35.6 dyne/cm
Density: 1.016 g/cm3
Flash Point: 161.6 °C
Enthalpy of Vaporization: 58.75 kJ/mol
Boiling Point: 343.6 °C at 760 mmHg
Vapour Pressure: 6.95E-05 mmHg at 25°C
Following is the molecular structure of 2-Pentanone, 4-methyl-1-[(2S,5R)-2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl]- (CAS NO.581-12-4) is:
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 188mg/kg (188mg/kg) | LIVER: OTHER CHANGES | Nongsa Sihom Yongu Pogo. Research Reports on Agricultural Experimentation. Vol. 26(2), Pg. 64, 1984. |
| mouse | LD50 | oral | 280mg/kg (280mg/kg) | LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), ZONAL" | British Journal of Experimental Pathology. Vol. 53, Pg. 242, 1972. |
| rat | LD50 | intraperitoneal | 153mg/kg (153mg/kg) | LIVER: OTHER CHANGES | Nongsa Sihom Yongu Pogo. Research Reports on Agricultural Experimentation. Vol. 26(2), Pg. 64, 1984. |
| rat | LD50 | oral | 350mg/kg (350mg/kg) | Australian Journal of Chemistry. Vol. 23, Pg. 107, 1970. |
Safety Profile
A poison by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification
2-Pentanone, 4-methyl-1-[(2S,5R)-2,3,4,5-tetrahydro-5-methyl[2,3'-bifuran]-5-yl]- (CAS NO.581-12-4) can be found in moldy sweet potatoes and Myoporum deserti; RN given refers to cpd without isomeric designation.