- 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
Superiority
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