| CAS Number | 1462-10-8 |
| Catalog Number | AG006TRS(AGN-PC-0NDZ5M) |
| Chemical Name | 1,4-Pentanediol, 4-methyl- |
| IUPAC Name | 4-methylpentane-1,4-diol |
| InChI | InChI=1S/C6H14O2/c1-6(2,8)4-3-5-7/h7-8H,3-5H2,1-2H3 |
| InChI Key | HAIVWDGLCRYQMC-UHFFFAOYSA-N |
| MDL Number | MFCD00101758 |
| Molecular Formula | C6H14O2 |
| Molecular Weight | 118.1742 |
| SMILES | CC(CCCO)(C)O |
| Synonyms | 4-methylpentane-1,4-diol,
1462-10-8,
1,4-Pentanediol, 4-methyl-,
4-METHYL-1,4-PENTANEDIOL,
SCHEMBL156683,
CTK0E9374,
DTXSID90450712,
HAIVWDGLCRYQMC-UHFFFAOYSA-N,
MFCD00101758,
ZINC82164116,
AKOS026729587,
MCULE-1879136086,
NE33408,
AS-44859,
Z1473994469,
Pinakon,
CID10986200,
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| Complexity | 59.5 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 118.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 118.176g/mol |
| Monoisotopic Mass | 118.099g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number