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Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16

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Name

Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16

EINECS
CAS No. 33838-52-7 Density 0.807 g/cm3
Solubility Melting Point -91 °C
Formula C7D16 Boiling Point 98.8 °C at 760 mmHg
Molecular Weight 116.3 Flash Point
Transport Information Appearance
Safety 9-16-23-29-33 Risk Codes 11
Molecular Structure Molecular Structure of 33838-52-7 (Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16) Hazard Symbols FlammableF
Synonyms

Heptane-d16(8CI,9CI);Heptane-d16;Perdeuteroheptane;

 

Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16 Specification

The Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16, with the CAS registry number 33838-52-7, is also known as Heptane-d16. It belongs to the product categories of Alphabetical Listings; Fatty AcidsStable Isotopes; G-HStable Isotopes; NMR - Solvents; NMR Solvents and Reagents; NMRStable Isotopes; Stable Isotopes. Its EINECS registry number is 205-563-8. This chemical's molecular formula is C7D16 and molecular weight is 116.3. What's more,  its systematic name is (2H16)heptane.

Physical properties about Heptane-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-d16 are: (1)ACD/LogP: 4.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.47; (4)ACD/LogD (pH 7.4): 4.47; (5)ACD/BCF (pH 5.5): 1482.33; (6)ACD/BCF (pH 7.4): 1482.33; (7)ACD/KOC (pH 5.5): 6476.79; (8)ACD/KOC (pH 7.4): 6476.79; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.394; (13)Molar Refractivity: 34.47 cm3; (14)Molar Volume: 144 cm3; (15)Polarizability: 13.66×10-24 cm3; (16)Surface Tension: 21.6 dyne/cm; (17)Density: 0.807 g/cm3; (18)Enthalpy of Vaporization: 31.77 kJ/mol; (19)Boiling Point: 98.8 °C at 760 mmHg; (20)Vapour Pressure: 45.2 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may catch fire in contact with air, only need brief contact with an ignition source, have a very low flash point or evolve highly flammable gases in contact with water, so, it must be placed in a well-ventilated place. Besides, you should take precautionary measures against static discharges. This chemical is highly flammable, hence, keep it away from sources of ignition - No smoking. In addition, Do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and empty into drains.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
(2)InChI: InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2
(3)InChIKey: IMNFDUFMRHMDMM-NEBSKJCTEG

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