CAS No.144-39-8,Linalyl propionate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	144-39-8
Name:	Linalyl propionate
Article Data:	8

Formula:	C₁₃H₂₂O₂
Molecular Weight:	210.316
Synonyms:	3,7-dimethylocta-1,6-dien-3-yl propanoate;3,7-dimethyl-1,6-octadien-3-yl propionate;1,5-Dimethyl-1-ethenylhex-4-enyl propionate;1,6-Octadien-3-ol, 3,7-dimethyl-, propionate;
EINECS:	205-627-5
Density:	0.895 g/cm³
Boiling Point:	115 °C10 mm Hg(lit.)
Flash Point:	97 ºC
Appearance:	COA
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	3.63070

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Specification

The Linalyl propionate, with the CAS registry number 144-39-8 and EINECS registry number 205-627-5, has the systematic name of 3,7-dimethylocta-1,6-dien-3-yl propanoate. It belongs to the following product categories: Alphabetical Listings; Flavors and Fragrances; I-L. And the molecular formula of the chemical is C₁₃H₂₂O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.36; (4)ACD/LogD (pH 7.4): 4.36; (5)ACD/BCF (pH 5.5): 1222.65; (6)ACD/BCF (pH 7.4): 1222.65; (7)ACD/KOC (pH 5.5): 5642.73; (8)ACD/KOC (pH 7.4): 5642.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 63.64 cm³; (15)Molar Volume: 235.1 cm³; (16)Polarizability: 25.22×10^-24cm³; (17)Surface Tension: 28.1 dyne/cm; (18)Density: 0.894 g/cm³; (19)Flash Point: 73.4 °C; (20)Enthalpy of Vaporization: 48.42 kJ/mol; (21)Boiling Point: 247 °C at 760 mmHg; (22)Vapour Pressure: 0.0263 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(\C=C)(CC/C=C(/C)C)C)CC
(2)InChI: InChI=1/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
(3)InChIKey: WAQIIHCCEMGYKP-UHFFFAOYAZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rabbit	LD50	skin	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 839, 1975.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 839, 1975.