Isotridecanol supplier | CasNO.27458-92-0

Name
isotridecan-1-ol
EINECS 248-469-2
CAS No. 27458-92-0
Density 0.831 g/cm³
Solubility 2mg/L at 20℃
Melting Point < -30oC
Formula C₁₃H₂₈O
Boiling Point 260.8 °C at 760 mmHg
Molecular Weight 200.36
Flash Point 105.5 °C
Transport Information
Appearance Colorless liquid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Isotridecylalcohol (7CI,8CI);Isotridecyl alcohol;Isotridecan-1-ol;11-Methyl-1-dodecanol;11-Methyldodecan-1-ol;1-Dodecanol, 11-methyl-;
PSA 20.23000
LogP 4.14560

Isotridecanol Specification

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.

Product Name

isotridecan-1-ol

Isotridecanol Specification

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