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CAS No.: | 2216-77-5 |
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Name: | 1,3-DIBUTOXY-2-PROPANOL |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C11H24O3 |
Molecular Weight: | 204.31 |
Synonyms: | 1,3-Dibutoxy-2-propanol;Dibuprol;NSC 71470; |
EINECS: | 218-697-7 |
Density: | 0.925 g/cm3 |
Boiling Point: | 285.1 °C at 760 mmHg |
Flash Point: | 126.3 °C |
PSA: | 38.69000 |
LogP: | 1.98070 |
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The 2-Propanol,1,3-dibutoxy-, with CAS registry number 2216-77-5, has the systematic name of 1,3-dibutoxypropan-2-ol. Besides this,k it is also called Glyzerine-1,3-dibutylether. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C11H24O3. What's more, its EINECS is 218-697-7.
Physical properties of 2-Propanol,1,3-dibutoxy-: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.96; (6)ACD/BCF (pH 7.4): 61.96; (7)ACD/KOC (pH 5.5): 667.41; (8)ACD/KOC (pH 7.4): 667.41; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.438; (14)Molar Refractivity: 57.99 cm3; (15)Molar Volume: 220.7 cm3; (16)Polarizability: 22.99×10-24cm3; (17)Surface Tension: 31.5 dyne/cm; (18)Density: 0.925 g/cm3; (19)Flash Point: 126.3 °C; (20)Enthalpy of Vaporization: 60.83 kJ/mol; (21)Boiling Point: 285.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000327 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(COCCCC)COCCCC
(2)InChI: InChI=1/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3
(3)InChIKey: ABSDZQDZDHJMPX-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3
(5)Std. InChIKey: ABSDZQDZDHJMPX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1010mg/kg (1010mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Journal of Pharmacology and Experimental Therapeutics. Vol. 97, Pg. 414, 1949. |
mouse | LD50 | oral | 3650mg/kg (3650mg/kg) | United States Patent Document. Vol. #3888994, |