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