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6-Octenal,3,7-dimethyl-, (3R)-

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Name

6-Octenal,3,7-dimethyl-, (3R)-

EINECS 219-194-5
CAS No. 2385-77-5 Density 0.835 g/cm3
PSA 17.07000 LogP 2.95790
Solubility 88mg/L Melting Point 25°C
Formula C10H18 O Boiling Point 208.4 °C at 760 mmHg
Molecular Weight 154.252 Flash Point 75.6 °C
Transport Information N/A Appearance Colourless to slightly yellow liquid with intense lemon-citronella-rose aroma
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2385-77-5 ((+)-CITRONELLAL) Hazard Symbols IrritantXi
Synonyms

6-Octenal,3,7-dimethyl-, (R)- (8CI);(+)-Citronellal;(3R)-3,7-Dimethyl-6-octenal;(R)-(+)-Citronellal;(R)-3,7-Dimethyl-6-octenal;(R)-Citronellal;D-Citronellal;

Article Data 96

6-Octenal,3,7-dimethyl-, (3R)- Specification

The 6-Octenal,3,7-dimethyl-, (3R)-, with the CAS registry number 2385-77-5, is also known as 3R)-(+)-Citronellal. Its EINECS number is 219-194-5 and its systematic name is (3R)-3,7-Dimethyloct-6-enal. This chemical's molecular formula is C10H18O and molecular weight is 154.25. What's more, it belongs to the product categories of Acyclic Monoterpenes; Biochemistry; Terpenese. It should avoid contact with oxides and strong bases. Besides, the product should be sealed and stored in containers with argon which are placed in cool and dry places. Also, it shall be ensured that the storage temperature is 4 °C.

Physical properties of 6-Octenal,3,7-dimethyl-, (3R)- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.48; (5)ACD/BCF (pH 5.5): 260.68; (6)ACD/BCF (pH 7.4): 260.68; (7)ACD/KOC (pH 5.5): 1866.61; (8)ACD/KOC (pH 7.4): 1866.61; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.437; (14)Molar Refractivity: 48.42 cm3; (15)Molar Volume: 184.7 cm3; (16)Polarizability: 19.19×10-24 cm3; (17)Surface Tension: 26.6 dyne/cm; (18)Density: 0.835 g/cm3; (19)Flash Point: 75.6 °C; (20)Enthalpy of Vaporization: 44.46 kJ/mol; (21)Boiling Point: 208.4 °C at 760 mmHg; (22)Vapour Pressure: 0.215 mmHg at 25°C.

Preparation: this chemical can be prepared by (R)-3,7-dimethyl-oct-6-en-1-ol. This reaction will need reagents pyridinium chlorochromate, NaOAc and solvent CH2Cl2 with the reaction time of 2 hours. The yield is about 70%.

6-Octenal,3,7-dimethyl-, (3R)- can be prepared by (R)-3,7-dimethyl-oct-6-en-1-ol

Uses of 6-Octenal,3,7-dimethyl-, (3R)-: it can be used to produce (+)(R)-Citronellal-dimethylacetal by heating. It will need solvent methanol and catalyst pyridinium p-toluenesulfonate.The yield is about 80%.

6-Octenal,3,7-dimethyl-, (3R)- can be used to produce (+)(R)-Citronellal-dimethylacetal by heating

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

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(CCC=C(C)C)CC=O
(2)InChI: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
(3)InChIKey: NEHNMFOYXAPHSD-SNVBAGLBSA-N

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