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7540-53-6

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Basic Information
CAS No.: 7540-53-6
Name: CITRONELLYL VALERATE
Article Data: 3
Molecular Structure:
Molecular Structure of 7540-53-6 (CITRONELLYL VALERATE)
Formula: C15H28O2
Molecular Weight: 240.386
Synonyms: Pentanoicacid,3,7-dimethyl-6-octenylester;3,7-DIMETHYL-6-OCTEN-1-YL VALERATE;CITRONELLYL VALERATE;FEMA 2317;3,7-dimethyloct-6-enyl valerate;CITRONELLYL VALERATE 85+%;citronellylvalerate,3,7-dimethyl-6-octen-1-ylpentanoate;Pentanoic acid 3,7-dimethyl-6-octen-1-yl ester
EINECS: 231-416-2
Density: 0.879 g/cm3
Boiling Point: 311.7 °C at 760 mmHg
Flash Point: 94.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 26.30000
LogP: 4.49240
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Specification

This chemical is called Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester, and its systematic name is 3,7-Dimethyl-6-octen-1-yl valerate. With the molecular formula of C15H28O2, its molecular weight is 240.38. The CAS registry number of this chemical is 7540-53-6. Additionally, its product categories are Alphabetical Listings; C-D; Flavors and Fragrances.

Other characteristics of the Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester can be summarised as followings: (1)ACD/LogP: 5.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.87; (5)ACD/BCF (pH 5.5): 17084.4; (6)ACD/BCF (pH 7.4): 17084.4; (7)ACD/KOC (pH 5.5): 37263.35; (8)ACD/KOC (pH 7.4): 37263.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 73.17 cm3; (15)Molar Volume: 273.4 cm3; (16)Polarizability: 29×10-24cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.879 g/cm3; (19)Flash Point: 94.2 °C; (20)Enthalpy of Vaporization: 55.26 kJ/mol; (21)Boiling Point: 311.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000554 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(OCCC(CC/C=C(\C)C)C)CCCC
2.InChI: InChI=1/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
3.InChIKey: PFOJEJPZUVQHEH-UHFFFAOYAM