-
Name
Diacetic acid 1-propene-1,3-diyl ester
- EINECS
- CAS No. 1945-91-1
- Density 1.093g/cm3
- Solubility
- Melting Point
- Formula C7H10O4
- Boiling Point 224.6°C at 760 mmHg
- Molecular Weight 158.17
- Flash Point 107.5°C
- Transport Information
- Appearance
- Safety A poison by ingestion and inhalation. Moderately toxic by skin contact. A severe skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-(acetyloxy)-1-propenyl acetate;Diacetic acid 1-propene-1,3-diyl ester;1,3-DIACETOXYPROPENE;diacetoxy propene;
- PSA 52.60000
- LogP 0.62630
Propene-1,3-diol diacetate Chemical Properties
IUPAC Name: [(E)-3-acetyloxyprop-1-enyl] acetate
Molecular Formula: C7H10O4
Molecular Weight: 158.1519g/mol
XLogP3-AA: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 4
Rotatable Bond Count: 5
Exact Mass: 158.057909
MonoIsotopic Mass: 158.057909
Topological Polar Surface Area: 52.6
Heavy Atom Count: 11
Formal Charge: 0
Complexity: 171
Index of Refraction: 1.439
Molar Refractivity: 38.08 cm3
Molar Volume: 144.6 cm3
Polarizability: 15.09×10-24cm3
Surface Tension: 33.2 dyne/cm
Density: 1.093 g/cm3
Flash Point: 107.5 °C
Enthalpy of Vaporization: 46.11 kJ/mol
Boiling Point: 224.6 °C at 760 mmHg
Vapour Pressure: 0.0904 mmHg at 25°C
Canonical SMILES: CC(=O)OCC=COC(=O)C
Isomeric SMILES: CC(=O)OC/C=C/OC(=O)C
InChI: InChI=1S/C7H10O4/c1-6(8)10-4-3-5-11-7(2)9/h3-4H,5H2,1-2H3/b4-3+
InChIKey: BAKOKAVZDCFZIH-ONEGZZNKSA-N
Structure of Propene-1,3-diol diacetate (CAS NO.1945-91-1):
Propene-1,3-diol diacetate Toxicity Data With Reference
| 1. | skn-rbt 5 mg/24H SEV | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,358. | ||
| 2. | eye-rbt 50 µg/24H SEV | 85JCAE Prehled Prumyslove Toxikologie; Organicke Latky Marhold, J.,Prague, Czechoslovakia.: Avicenum,1986,358. | ||
| 3. | orl-rat LD50:150 mg/kg | JIDHAN Journal of Industrial Hygiene. 31 (1949),60. | ||
| 4. | ihl-rat LCLo:8 ppm/4H | JIDHAN Journal of Industrial Hygiene. 31 (1949),343. | ||
| 5. | skn-rbt LD50:670 mg/kg | JIDHAN Journal of Industrial Hygiene. 31 (1949),60. |
Propene-1,3-diol diacetate Safety Profile
A poison by ingestion and inhalation. Moderately toxic by skin contact. A severe skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Propene-1,3-diol diacetate Specification
Propene-1,3-diol diacetate , its cas register number is 1945-91-1. It also can be called 1,3-Diacetoxypropene ; 1,3-Diacetyloxypropene ; NSC 16185 . When heated to decomposition it emits acrid smoke and irritating fumes. Propene-1,3-diol diacetate (CAS NO.1945-91-1) will cause a severe skin and eye irritant.
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