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| CAS No.: | 27695-88-1 |
|---|---|
| Name: | 3-benzylbenzyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate |
| Molecular Structure: | |
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| Formula: | C24H28 O2 |
| Molecular Weight: | 348.52 |
| Synonyms: | Cyclopropanecarboxylicacid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-benzylbenzyl ester, trans-(+)-(8CI); Benzyl alcohol, m-benzyl-,2,2-dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylate, trans-(+)- (8CI);NRDC 124 |
| Density: | 1.083g/cm3 |
| Boiling Point: | 440.8°Cat760mmHg |
| Flash Point: | 216°C |
| Safety: | Moderately toxic by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors. |
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Chemistry
Product Name: Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-(phenylmethyl)phenyl)methyl ester, (1S-trans)- (CAS NO.27695-88-1)
Molecular Formula: C24H28O2
Molecular Weight: 348.52g/mol
Mol File: 27695-88-1.mol
Boiling point: 440.8 °C at 760 mmHg
Storage Temperature:
Flash Point: 216 °C
Density: 1.083 g/cm3
Surface Tension: 44 dyne/cm
Enthalpy of Vaporization: 69.8 kJ/mol
Vapour Pressure: 5.7E-08 mmHg at 25°C
XLogP3-AA: 7.4
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-(phenylmethyl)phenyl)methyl ester, (1S-trans)- (CAS NO.27695-88-1):
IUPAC Name: (3-benzylphenyl)methyl(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC=CC(=C2)CC3=CC=CC=C3)C
Isomeric SMILES: CC(=C[C@H]1[C@@H](C1(C)C)C(=O)OCC2=CC=CC(=C2)CC3=CC=CC=C3)C
InChI: InChI=1S/C24H28O2/c1-17(2)13-21-22(24(21,3)4)23(25)26-16-20-12-8-11-19(15-20)14-18-9-6-5-7-10-18/h5-13,15,21-22H,14,16H2,1-4H3/t21-,22+/m0/s1
InChIKey: MTGNXZUVWYYHBB-FCHUYYIVSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | intravenous | > 570mg/kg (570mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: REGIDITY BEHAVIORAL: AGGRESSION | Archives of Toxicology. Vol. 45, Pg. 325, 1980. |
Safety Profile
Moderately toxic by intravenous route. When heated to decomposition it emits acrid smoke and irritating vapors.
Specification
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (3-(phenylmethyl)phenyl)methyl ester, (1S-trans)- ,its CAS NO. is 27695-88-1,the synonyms is Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, m-benzylbenzyl ester ; NRDC 124 .