Basic information
- Name:
Dimethyl benzyl carbinyl propionate
- Superlist Name:
- Benzylisopropyl propionate
- CAS No.:
67785-77-7
- Molecular Structure:
- Formula:
- C13H18O2
- Molecular Weight:
- 206.31
- Synonyms:
- Alpha,alpha-dimethyl-phenethylalcohopropionate;Benzeneethanol,.alpha.,.alpha.-dimethyl-,propanoate;Benzylisopropylpropionate;
- EINECS:
- 267-072-5
- Density:
- 0.99 g/cm3
- Boiling Point:
- 276.3 °C at 760 mmHg
- Flash Point:
- 104.2 °C
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Chemistry
Product Name: Dimethyl benzyl carbinyl propionate (CAS NO.67785-77-7)
Molecular Formula: C13H18O2
Molecular Weight: 206.28g/mol
Mol File: 67785-77-7.mol
Einecs: 267-072-5
Boiling point: 276.3 °C at 760 mmHg
Flash Point: 104.2 °C
Density: 0.99 g/cm3
Surface Tension: 33.8 dyne/cm
Enthalpy of Vaporization: 51.48 kJ/mol
Vapour Pressure: 0.00484 mmHg at 25°C
XLogP3-AA: 3.2
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of Dimethyl benzyl carbinyl propionate (CAS NO.67785-77-7):
IUPAC Name: (2-methyl-1-phenylpropan-2-yl) propanoate
Canonical SMILES: CCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI: InChI=1S/C13H18O2/c1-4-12(14)15-13(2,3)10-11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3
InChIKey: BLKIYRRGHOQSPP-UHFFFAOYSA-N
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 18, Pg. 669, 1980. | |
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 18, Pg. 669, 1980. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Low toxicity by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Dimethyl benzyl carbinyl propionate ,its CAS NO. is 67785-77-7,the synonyms is Alpha,alpha-dimethyl-phenethylalcohopropionate ; Benzeneethanol,.alpha.,.alpha.-dimethyl-,propanoate ; Benzylisopropylpropionate ; Dimethyl benzyl carbinyl propionate ; Alpha, alpha-dimethyl phenethyl propionate ; α,α-Dimethylphenethyl propionate ; Alpha,alpha-dimethylphenethylpropionat .