CAS No.3002-23-1,6-METHYL-2,4-HEPTANEDIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3002-23-1
Name:	6-METHYL-2,4-HEPTANEDIONE
Article Data:	22

Formula:	C₈H₁₄O₂
Molecular Weight:	142.198
Synonyms:	2-Methyl-4,6-heptanedione;6-Methyl-2,4-heptanedione;Isovalerylacetone;NSC 42238;NSC 42240;NSC 46469;NSC 94;
EINECS:	221-093-6
Density:	0.916 g/cm³
Melting Point:	25°C
Boiling Point:	197.4 °C at 760 mmHg
Flash Point:	69.6 °C
Solubility:	It is insoluble in water.
Appearance:	Clear colorless to pale yellow liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
Transport Information:	UN 1993 3/PG 3
PSA:	34.14000
LogP:	1.58070

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Specification

The CAS register number of 2,4-Heptanedione,6-methyl- is 3002-23-1. It also can be called as 2-Methyl-4,6-heptanedione and the IUPAC name about this chemical is 6-methylheptane-2,4-dione. The molecular formula about this chemical is C₈H₁₄O₂ and the molecular weight is 142.2.

Physical properties about 2,4-Heptanedione,6-methyl- are: (1)ACD/LogP: 1.75; (2)ACD/LogD (pH 5.5): 1.75; (3)ACD/LogD (pH 7.4): 1.74; (4)ACD/BCF (pH 5.5): 12.57; (5)ACD/BCF (pH 7.4): 12.4; (6)ACD/KOC (pH 5.5): 213.03; (7)ACD/KOC (pH 7.4): 210.27; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 34.14 Å²; (11)Index of Refraction: 1.418; (12)Molar Refractivity: 39.12 cm³; (13)Molar Volume: 155.2 cm³; (14)Polarizability: 15.51x10^-24cm³; (15)Surface Tension: 28.2 dyne/cm; (16)Density: 0.916 g/cm³; (17)Flash Point: 69.6 °C; (18)Enthalpy of Vaporization: 43.36 kJ/mol; (19)Boiling Point: 197.4 °C at 760 mmHg; (20)Vapour Pressure: 0.379 mmHg at 25 °C.

Uses of 2,4-Heptanedione,6-methyl-: it can be used to produce 6-methyl-heptane-2,4-diol. This reaction will need reagent of NaBH₄.

2,4-Heptanedione,6-methyl- can be used to produce 6-methyl-heptane-2,4-diol.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It may cause inflammation to the skin or other mucous membranes. If you want to use this chemical, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places with the temperature of 2-8 °C. If you store and use this chemical according the rule, it will not be decomposed.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC(=O)CC(C)C)C
(2)InChI: InChI=1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
(3)InChIKey: IGMOYJSFRIASIE-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
(5)Std. InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N