3-Heptanol,3-isopro...

3-Heptanol,3-isopropyl-2,6-dimethyl- (8CI) 5340-82-9

3-Heptanol,3-isopropyl-2,6-dimethyl- (8CI) 5340-82-9

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Keywords

3-Heptanol,3-isopropyl-2,6-dimethyl- (8CI) 5340-82-9 C12H26 O

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:room temperature
  • Transportation:as requested

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Details:

Identification and Related Records
【Name】
3-Heptanol,3-isopropyl-2,6-dimethyl- (8CI)
【CAS Registry number】
5340-82-9
【Synonyms】
2,6-dimethyl-3-propan-2-ylheptan-3-ol
2,6-dimethyl-3-(propan-2-yl)heptan-3-ol
NSC954
AC1L56XX
AC1Q77AQ
NSC-954
AR-1D4958
3-ISOPROPYL-2,6-DIMETHYL-3-HEPTANOL
【Molecular Formula】
C12H26 O (Products with the same molecular formula)
【Molecular Weight】
186.3342
【Inchi】
InChI=1/C12H26O/c1-9(2)7-8-12(13,10(3)4)11(5)6/h9-11,13H,7-8H2,1-6H3
【Canonical SMILES】
CC(C)CCC(C(C)C)(C(C)C)O
Chemical and Physical Properties
【Density】
0.827g/cm3
【Boiling Point】
216.4°C at 760 mmHg
【Refractive Index】
1.436
【Flash Point】
87.5°C
【Computed Properties】
Molecular Weight:186.33424 [g/mol]
Molecular Formula:C12H26O
XLogP3-AA:4.1
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:5
Exact Mass:186.198365
MonoIsotopic Mass:186.198365
Topological Polar Surface Area:20.2
Heavy Atom Count:13
Formal Charge:0
Complexity:128
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:7

 

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