Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester supplier

Name
CITRONELLYL VALERATE
EINECS 231-416-2
CAS No. 7540-53-6
Article Data3
CAS DataBase
Density 0.879 g/cm³
Solubility
Melting Point
Formula C₁₅H₂₈O₂
Boiling Point 311.7 °C at 760 mmHg
Molecular Weight 240.386
Flash Point 94.2 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
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
PSA 26.30000
LogP 4.49240

Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester 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

Product Name

CITRONELLYL VALERATE

Pentanoic acid, 3,7-dimethyl-6-octen-1-yl ester Specification

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