1,3-Propanediol,2-pentyl- (25462-23-1)

The 2-Pentylpropane-1,3-diol, with cas registry number 25462-23-1, belongs to the following product categories: Propanes/propenes. Its systematic name and its IUPAC name are the same, which is 2-pentylpropane-1,3-diol. Besides this, it is also called 1,3-propanediol, 2-pentyl-.

Physical properties about this chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.4; (8)ACD/KOC (pH 7.4): 143.4; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.14 cm³; (15)Molar Volume: 155.9 cm³; (16)Polarizability: 16.7×10^-24cm³; (17)Surface Tension: 35.7 dyne/cm; (18)Enthalpy of Vaporization: 57.3 kJ/mol; (19)Vapour Pressure: 0.00242 mmHg at 25°C.

Preparation: this chemical can be prepared by pentylmalonic acid diethyl ester. This reaction will need reagent LiAlH₄ and diethyl ether. The reaction time is 3 hour(s). 

When you are using this chemical, please be cautious about it as the following:
The 2-Pentylpropane-1,3-diol is harmful by inhalation and in contact with skin. And it may cause lung damage if swallowed. So do not breathe vapour. When use it, wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: OCC(CCCCC)CO
(2)InChI: InChI=1/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(3)InChIKey: RHYUFGNCUXTFTC-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H18O2/c1-2-3-4-5-8(6-9)7-10/h8-10H,2-7H2,1H3
(5)Std. InChIKey: RHYUFGNCUXTFTC-UHFFFAOYSA-N

The toxicity data is as follows: