CAS No.115-99-1,LINALYL FORMATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115-99-1
Name:	LINALYL FORMATE
Article Data:	4

Formula:	C₁₁H₁₈O₂
Molecular Weight:	182.263
Synonyms:	1,6-Octadien-3-ol,3,7-dimethyl-, formate (7CI,8CI,9CI);Linalool formate (6CI);3,7-Dimethylocta-1,6-dien-3-yl formate;NSC 46116;3,7-Dimethyl-1,6-octadien-3-yl formate;3,7-Dimethyl-1,6-octadien-3-ol formate;
EINECS:	204-120-6
Density:	0.9 g/cm³
Melting Point:	100-103 °C(lit.)
Boiling Point:	242.2 °C at 760 mmHg
Flash Point:	85.6 °C
PSA:	26.30000
LogP:	3.48640

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Specification

The CAS registry number of 1,6-Octadien-3-ol,3,7-dimethyl-, 3-formate is 115-99-1. The IUPAC name is 3,7-dimethylocta-1,6-dien-3-yl formate. Its EINECS registry number is 204-120-6. In addition, the molecular formula is C₁₁H₁₈O₂ and the molecular weight is 182.26. It belongs to the classes of Alphabetical Listings; Flavors and Fragrances; I-L. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 3.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.71; (4)ACD/LogD (pH 7.4): 3.71; (5)ACD/BCF (pH 5.5): 386.56; (6)ACD/BCF (pH 7.4): 386.56; (7)ACD/KOC (pH 5.5): 2474.76; (8)ACD/KOC (pH 7.4): 2474.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 54.53 cm³; (15)Molar Volume: 202.3 cm³; (16)Polarizability: 21.61 ×10^-24cm³; (17)Surface Tension: 28 dyne/cm; (18)Density: 0.9 g/cm³; (19)Flash Point: 85.6 °C; (20)Enthalpy of Vaporization: 47.92 kJ/mol; (21)Boiling Point: 242.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0344 mmHg at 25°C.

Preparation and uses of 1,6-Octadien-3-ol,3,7-dimethyl-, 3-formate: it can be prepared by linalyl alcohol and formic acid through esterification. And it can be used as edible flavoring. In addition, it can be used in the preparation of apricot, peach, pineapple and apple type essence.

You can still convert the following datas into molecular structure:
(1)SMILES: O=COC(\C=C)(CC/C=C(/C)C)C
(2)InChI: InChI=1/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
(3)InChIKey: JZOCDHMHLGUPFI-UHFFFAOYAR

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. 833, 1975.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 13, Pg. 833, 1975.