1,3-Pentanediol,2,2,4-trimethyl-, 1,3-diformate 5451-59-2 CAS NO.5451-59-2

Min.Order: 1 Gram
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Product Details

Keywords

1,3-Pentanediol,2,2,4-trimethyl-, 1,3-diformate
1,3-Pentanediol,2,2,4-trimethyl-, 1,3-diformate
5451-59-2

Quick Details

ProName: 1,3-Pentanediol,2,2,4-trimethyl-, 1,3-...
CasNo: 5451-59-2
Molecular Formula: C10H18 O4
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
Grade: Industrial Grade

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Details

【Name】
1,3-Pentanediol,2,2,4-trimethyl-, 1,3-diformate
【Iupac name】
(3-formyloxy-2,2,4-trimethylpentyl) formate
【CAS Registry number】
5451-59-2
【Synonyms】
1,3-Pentanediol,2,2,4-trimethyl-, diformate (9CI)
CS 811
NSC 21837
【EINECS(EC#)】
226-684-2
【Molecular Formula】
C10H18 O4 (Products with the same molecular formula)
【Molecular Weight】
202.24752
【Inchi】
InChI=1/C10H18O4/c1-8(2)9(14-7-12)10(3,4)5-13-6-11/h6-9H,5H2,1-4H3
【Canonical SMILES】
CC(C)C(C(C)(C)COC=O)OC=O
【MOL File】
5451-59-2.mol
Chemical and Physical Properties
【Density】
1.002g/cm3
【Boiling Point】
260°Cat760mmHg
【Refractive Index】
1.43
【Flash Point】
119.7°C
【Computed Properties】
Molecular Weight:202.24752 [g/mol]
Molecular Formula:C10H18O4
XLogP3-AA:2.6
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:7
Exact Mass:202.120509
MonoIsotopic Mass:202.120509
Topological Polar Surface Area:52.6
Heavy Atom Count:14
Formal Charge:0
Complexity:187
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:2
Feature 3D Hydrophobe Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:23

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