CAS No.141-16-2,CITRONELLYL BUTYRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	141-16-2
Name:	CITRONELLYL BUTYRATE
Article Data:	6

Formula:	C₁₄H₂₆O₂
Molecular Weight:	226.359
Synonyms:	Butanoicacid, 3,7-dimethyl-6-octenyl ester (9CI);Butyric acid, 3,7-dimethyl-6-octenylester (7CI,8CI);Butyric acid, ester with citronellol (6CI);6-Octen-1-ol,3,7-dimethyl-, butyrate (8CI);2,6-Dimethyl-2-octen-8-ol ester with butyricacid;2,6-Dimethyl-2-octen-8-yl butyrate;3,7-Dimethyl-6-octenyl butanoate;Citronellol butyrate;Citronellyl butanoate;
EINECS:	205-463-4
Density:	0.881 g/cm³
Melting Point:	-22.4°C (estimate)
Boiling Point:	294.565 °C at 760 mmHg
Flash Point:	92.818 °C
Solubility:	1.63mg/L at 20℃
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	4.10230

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 2,6-Dimethyl-2-octen-8-ol, butyrate, with the CAS registry number 141-16-2, is also known as Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester. It belongs to the classification code of Skin / Eye Irritant. Its EINECS registry number is 205-463-4. This chemical's molecular formula is C₁₄H₂₆O₂ and molecular weight is 226.36. What's more, both its IUPAC name and systematic name are the same which is called 3,7-Dimethyloct-6-enyl butanoate. It is spices, mainly used in the preparation of apple, honey, bananas, Lee and cola flavor.

Physical properties about 2,6-Dimethyl-2-octen-8-ol, butyrate are: (1)ACD/LogP: 5.224; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 5498.42; (6)ACD/BCF (pH 7.4): 5498.42; (7)ACD/KOC (pH 5.5): 16552.15; (8)ACD/KOC (pH 7.4): 16552.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 68.543 cm³; (15)Molar Volume: 256.905 cm³; (16)Polarizability: 27.173×10^-24cm³; (17)Surface Tension: 28.705 dyne/cm; (18)Density: 0.881 g/cm³; (19)Flash Point: 92.818 °C; (20)Enthalpy of Vaporization: 53.421 kJ/mol; (21)Boiling Point: 294.565 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25 °C.

Preparation of 2,6-Dimethyl-2-octen-8-ol, butyrate: this chemical can be prepared by butyric acid with 3,7-dimethyl-oct-6-en-1-ol. The reaction occurs with solvent H₂O and other condition of lipase from Aspergillus niger. The temperature is 30 °C. The reaction time is 18 hours.

2,6-Dimethyl-2-octen-8-ol, butyrate can be prepared by butyric acid with 3,7-dimethyl-oct-6-en-1-ol.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should 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)CCC
(2) InChI: InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
(3) InChIKey: XQPZQXTWYZAXAK-UHFFFAOYSA-N