Octanoic acid,1-ethylpentyl ester(CAS No. 5457-74-9) CAS NO.5457-74-9

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Keywords

Octanoic acid,1-ethylpentyl ester
5457-74-9
98%

Quick Details

ProName: Octanoic acid,1-ethylpentyl ester(CAS ...
CasNo: 5457-74-9
Molecular Formula: C15H30 O2
Appearance: Solid
Application: Organic Chemicals
DeliveryTime: according to client's demand quantity
PackAge: as requested
Port: SHANGHAI
ProductionCapacity: 100 Kilogram/Month
Purity: 99%
Storage: room temperature
Transportation: as requested
LimitNum: 1 Gram

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Details

【Name】
Octanoic acid,1-ethylpentyl ester
【Iupac name】
heptan-3-yl octanoate
【CAS Registry number】
5457-74-9
【Synonyms】
Octanoicacid, 1-ethylpentyl ester (8CI)
NSC 23956
【Molecular Formula】
C15H30 O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C15H30O2/c1-4-7-9-10-11-13-15(16)17-14(6-3)12-8-5-2/h14H,4-13H2,1-3H3
【Canonical SMILES】
CCCCCCCC(=O)OC(CC)CCCC
【MOL File】
5457-74-9.mol
Chemical and Physical Properties
【Density】
0.865g/cm3
【Boiling Point】
281.3°Cat760mmHg
【Refractive Index】
1.436
【Flash Point】
125°C
【Computed Properties】
Molecular Weight:242.3975 [g/mol]
Molecular Formula:C15H30O2
XLogP3-AA:5.9
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:12
Exact Mass:242.22458
MonoIsotopic Mass:242.22458
Topological Polar Surface Area:26.3
Heavy Atom Count:17
Formal Charge:0
Complexity:178
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:5
Effective Rotor Count:12
Conformer Sampling RMSD:1.2
CID Conformer Count:176

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