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| Name |
Acetic acid, 3-heptanol ester |
EINECS | N/A |
| CAS No. | 39920-56-4 | Density | 0.976g/cm3 |
| PSA | 46.53000 | LogP | 1.49070 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H18O3 | Boiling Point | 209.9°Cat760mmHg |
| Molecular Weight | 174.27 | Flash Point | 72.3°C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Mildly toxic by ingestion. A skin and eye irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes. | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
1-Ethylamylester kyseliny octove;Acetic acid,3-heptanol ester;ACETIC ACID,3-HYDROXYHEPTYL ESTER;1-Ethylamylester kyseliny octove [Czech]; |
Acetic acid, 3-heptanol ester Chemical Properties
Molecular Formula: C9H18O3
Molecular Weight: 174.237420 g/mol
The Molecular Structure of Acetic acid, 3-heptanol ester (CAS NO.39920-56-4) :
IUPAC: 3-hydroxyheptyl acetate
Classification: Skin / Eye Irritant
Nominal Mass: 174 Da
Average Mass: 174.2374 Da
Monoisotopic Mass: 174.125594 Da
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.71
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/BCF (pH 7.4): 11.69
ACD/KOC (pH 5.5): 202.34
ACD/KOC (pH 7.4): 202.34
Polar Surface Area: 35.53Å2
Index of Refraction: 1.439
Molar Refractivity: 47.01 cm3
Molar Volume: 178.4 cm3
Surface Tension: 33.4 dyne/cm
Density: 0.976 g/cm3
Flash Point: 72.3 °C
Enthalpy of Vaporization: 51.9 kJ/mol
Boiling Point: 209.9 °C at 760 mmHg
Vapour Pressure: 0.0453 mmHg at 25°C
InChI: InChI=1/C9H18O3/c1-3-4-5-9(11)6-7-12-8(2)10/h9,11H,3-7H2,1-2H3
Smiles: C([C@@H](CCCC)O)COC(C)=O
Acetic acid, 3-heptanol ester Toxicity Data With Reference
| 1. | skn-rbt 10 mg/24H MLD | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. | ||
| 2. | eye-rbt 500 mg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. | ||
| 3. | orl-rat LD50:8350 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. |
Acetic acid, 3-heptanol ester Safety Profile
Mildly toxic by ingestion. A skin and eye irritant. See also ESTERS. When heated to decomposition it emits acrid smoke and irritating fumes.
Acetic acid, 3-heptanol ester Specification
Acetic acid, 3-heptanol ester (CAS NO.39920-56-4) is also called as 1-Ethylamylester kyseliny octove ; 1-Ethylamylester kyseliny octove [Czech] ; Acetic acid, 3-hydroxyheptyl ester .
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