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CAS No.: | 27458-92-0 |
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Name: | isotridecan-1-ol |
Molecular Structure: | |
Formula: | C13H28O |
Molecular Weight: | 200.36 |
Synonyms: | Isotridecylalcohol (7CI,8CI);Isotridecyl alcohol;Isotridecan-1-ol;11-Methyl-1-dodecanol;11-Methyldodecan-1-ol;1-Dodecanol, 11-methyl-; |
EINECS: | 248-469-2 |
Density: | 0.831 g/cm3 |
Melting Point: | < -30oC |
Boiling Point: | 260.8 °C at 760 mmHg |
Flash Point: | 105.5 °C |
Solubility: | 2mg/L at 20℃ |
Appearance: | Colorless liquid |
PSA: | 20.23000 |
LogP: | 4.14560 |
The Isotridecanol with CAS registry number of 27458-92-0 is also known as Isotridecyl alcohol. The IUPAC name is 11-Methyldodecan-1-ol. Its EINECS registry number is 248-469-2. In addition, the formula is C13H28O and the molecular weight is 200.36.
Physical properties about Isotridecanol are: (1)ACD/LogP: 5.47; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.47; (4)ACD/LogD (pH 7.4): 5.47; (5)ACD/BCF (pH 5.5): 8507.19; (6)ACD/BCF (pH 7.4): 8507.19; (7)ACD/KOC (pH 5.5): 22622.02; (8)ACD/KOC (pH 7.4): 22622.02; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Index of Refraction: 1.442; (13)Molar Refractivity: 63.76 cm3; (14)Molar Volume: 241 cm3; (15)Surface Tension: 29.8 dyne/cm; (16)Density: 0.831 g/cm3; (17)Flash Point: 105.5 °C; (18)Enthalpy of Vaporization: 57.9 kJ/mol; (19)Boiling Point: 260.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00173 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C)CCCCCCCCCCO
2. InChI: InChI=1S/C13H28O/c1-13(2)11-9-7-5-3-4-6-8-10-12-14/h13-14H,3-12H2,1-2H3
3. InChIKey: XUJLWPFSUCHPQL-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 17gm/kg (17000mg/kg) | EHP, Environmental Health Perspectives. Vol. 3, Pg. 61, 1973. |