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| CAS No.: | 625-69-4 |
|---|---|
| Name: | 2,4-Pentanediol |
| Article Data: | 64 |
| Molecular Structure: | |
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| Formula: | C5H12 O2 |
| Molecular Weight: | 104.149 |
| Synonyms: | 2,4-Amyleneglycol; 2,4-Dihydroxypentane; NSC 13528; NSC 53505 |
| EINECS: | 210-907-5 |
| Density: | 0.974 g/cm3 |
| Melting Point: | 52.5°C |
| Boiling Point: | 199.5 °C at 760 mmHg |
| Flash Point: | 101.7 °C |
| Appearance: | Appearance: clear, colourless to slightly yellowish liquid |
| Safety: | Mildly toxic by ingestion and skin contact. Eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 40.46000 |
| LogP: | 0.13810 |
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Chemistry
Molecular Structure of 2,4-Pentanediol (CAS NO.625-69-4):
EINECS: 210-907-5
IUPAC Name: Pentane-2,4-diol
Molecular Formula: C5H12O2
Molecular Weight: 104.147580 g/mol
XLogP3-AA: 0.1
H-Bond Donor: 2
H-Bond Acceptor: 2
Canonical SMILES: CC(CC(C)O)O
InChI: InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3
InChIKey: GTCCGKPBSJZVRZ-UHFFFAOYSA-N
Index of Refraction: 1.44
Molar Refractivity: 28.2 cm3
Molar Volume: 106.8 cm3
Surface Tension: 34.7 dyne/cm
Density: 0.974 g/cm3
Flash Point: 101.7 °C
Enthalpy of Vaporization: 50.69 kJ/mol
Boiling Point: 199.5 °C at 760 mmHg
Vapour Pressure: 0.0852 mmHg at 25 °C
Water Solubility: 8.856e+004 mg/L at 25 °C
Refractive Index: n20/D 1.435(lit.)
Sensitive: Hygroscopic
BRN: 969186
Toxicity Data With Reference
| 1. | eye-rbt 500 mg open | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. | ||
| 2. | orl-rat LD50:6860 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. | ||
| 3. | orl-mus LD50:5792 mg/kg | JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 45 (1956),669. | ||
| 4. | skn-rbt LD50:14,100 mg/kg | AMIHBC AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61. |
Safety Profile
Safety Information of 2,4-Pentanediol (CAS NO.625-69-4):
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes
WGK Germany: 2
RTECS: SA0490000
Mildly toxic by ingestion and skin contact. Eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
2,4-Pentanediol is clear colorless to light yellow liquid with CAS Registry Number of 625-69-4. It is incompatible with reducing agents, acid chlorides, acid anhydrides, chloroformates. When heated to decomposition, it yields Carbon monoxide, Carbon dioxide . 2,4-Pentanediol is known as 2,4-Amylene glycol ; 2,4-Amyleneglycol ; AI3-11547 ; Isoamylene alcohol ; NSC 13528 ; NSC 53505 ; Pentanediol-2,4 ; Pentane-2,4-diol .