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| CAS No.: | 10094-34-5 |
|---|---|
| Name: | Benzyldimethylcarbinyl butyrate |
| Molecular Structure: | |
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| Formula: | C14H20O2 |
| Molecular Weight: | 220.312 |
| Synonyms: | Butyricacid, a,a-dimethylphenethyl ester (8CI);Dimethylbenzylcarbinyl butyrate;a,a-Dimethylphenethyl butyrate; |
| EINECS: | 233-221-8 |
| Density: | 0.979 g/cm3 |
| Boiling Point: | 293.8 °C at 760 mmHg |
| Flash Point: | 106.1 °C |
| Solubility: | 16.11mg/L at 20℃ |
| Appearance: | Colourless liquid; Mild, herbaceous, fruity aroma |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 38-43-51/53 |
| Safety: | 36/37-61 |
| Transport Information: | UN3082 9/PG 3 |
| PSA: | 26.30000 |
| LogP: | 3.35100 |
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Chemistry
Molecular Structure of BENZYL DIMETHYLCARBINYL n-BUTYRATE (10094-34-5):
EINECS: 233-221-8
IUPAC Name: (2-methyl-1-phenylpropan-2-yl) butanoate
MW: Molecular Formula: C14H20O2
Molecular Weight: 220.307400 g/mol
InChI: InChI=1/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChIKey : SHSGYHAHMQLYRB-UHFFFAOYAH
SMILES: CCCC(=O)OC(C)(C)CC1=CC=CC=C1
H bond acceptors: 2
H bond donors: 0
Freely Rotating Bonds: 6
Index of Refraction: 1.493
Molar Refractivity: 65.33 cm3
Molar Volume: 224.8 cm3
Surface Tension: 33.8 dyne/cm
Density: 0.979 g/cm3
Flash Point: 106.1 °C
Boiling Point: 293.8 °C at 760 mmHg
Enthalpy of Vaporization: 53.34 kJ/mol
Vapour Pressure: 0.00168 mmHg at 25 °C
Water Solubility:5.701 mg/L at 25 °C
Refractive Index: n20/D 1.4839(lit.)
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 18 (1980),667. | ||
| 2. | orl-rat LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 18 (1980),667. | ||
| 3. | skn-rbt LD50:>5 g/kg | FCTXAV Food and Cosmetics Toxicology. 18 (1980),667. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
The safety information of BENZYL DIMETHYLCARBINYL n-BUTYRATE (10094-34-5):
Hazard Codes: Xi .gif){kind=small}
Risk Statements: 38-43-51/53
38: Irritating to the skin
43: May cause sensitization by skin contact
51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 36/37-61
36/37: Wear suitable protective clothing and gloves
61: Avoid release to the environment. Refer to special instructions safety data sheet
RIDADR: UN3082 9/PG 3
WGK: Germany 2
RTECS: ET0130000
Low oral toxicity. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
BENZYL DIMETHYLCARBINYL n-BUTYRATE (10094-34-5) is also named 1,1-Dimethyl-2-phenylethyl butyrate ; 2-Benzyl-2-propylbutyrate ; a,a-dimethylphenethyl ; a,a-dimethylphenethylbutyrate ; alpha,alpha-Dimethylphenethyl alcohol, butyrate ; Benzyl dimethylcarbinyl n-butyrate ; benzyldimethylcarbinyln-butyrate ; Butanoic acid, 1,1-dimethyl-2-phenylethyl ester ,etc. BENZYL DIMETHYLCARBINYL n-BUTYRATE (10094-34-5) is used in flavors and fragrances.