CAS No.2436-90-0,Dihydromyrcene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2436-90-0
Name:	Dihydromyrcene
Article Data:	73

Formula:	C₁₀H₁₈
Molecular Weight:	138.253
Synonyms:	3,7-Dimethyl-1,6-octadiene;Citronellene;b-Citronellene;
EINECS:	219-433-3
Density:	0.758 g/cm³
Melting Point:	-69.6°C (estimate)
Boiling Point:	167.999 °C at 760 mmHg
Flash Point:	42.345 °C
Solubility:	2.24mg/L at 20℃
Transport Information:	UN 2319 3/PG 3
PSA:	0.00000
LogP:	3.55490

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Specification

The Dihydromyrcene, with the CAS registry number 2436-90-0, is also known as 1,6-Octadiene, 3,7-dimethyl-. It belongs to the classification code of Skin / Eye Irritant. Its EINECS registry number is 219-433-3. This chemical's molecular formula is C₁₀H₁₈ and molecular weight is 138.25. What's more, both its IUPAC name and systematic name are the same which is called 3,7-Dimethylocta-1,6-diene. It is used as perfumery intermediates to produce dihydro-laurel-ol, jasmine fragrant flavor, MC lactones, methoxy citronellal, sandalwood and menthol.

Physical properties about Dihydromyrcene are: (1)ACD/LogP: 4.756; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.76; (4)ACD/LogD (pH 7.4): 4.76; (5)ACD/BCF (pH 5.5): 2424.73; (6)ACD/BCF (pH 7.4): 2424.73; (7)ACD/KOC (pH 5.5): 9211.67; (8)ACD/KOC (pH 7.4): 9211.67; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.439; (14)Molar Refractivity: 47.962 cm³; (15)Molar Volume: 182.489 cm³; (16)Polarizability: 19.014×10^-24cm³; (17)Surface Tension: 23.033 dyne/cm; (18)Density: 0.758 g/cm³; (19)Flash Point: 42.345 °C; (20)Enthalpy of Vaporization: 38.782 kJ/mol; (21)Boiling Point: 167.999 °C at 760 mmHg; (22)Vapour Pressure: 2.186 mmHg at 25 °C.

Preparation of Dihydromyrcene: this chemical can be prepared by 4-(3,7-dimethyl-octa-2,6-diene-1-sulfinyl)-morpholine. This reaction needs reagent H₂O and solvent dioxane at temperature of 0 °C. The reaction time is 2 hours. The yield is 82 %.

Dihydromyrcene can be prepared by 4-(3,7-dimethyl-octa-2,6-diene-1-sulfinyl)-morpholine.

You can still convert the following datas into molecular structure:
(1) SMILES: C=C\C(C)CC/C=C(/C)C
(2) InChI: InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3
(3) InChIKey: FUDNBFMOXDUIIE-UHFFFAOYSA-N

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 Chemical Toxicology. Vol. 21, Pg. 845, 1983.
rat	LD50	oral	> 5gm/kg (5000mg/kg)		Food and Chemical Toxicology. Vol. 21, Pg. 845, 1983.