Pre-Vitamin D3 Octanoate
Impurity reference standard
- CAS number
- 927822-17-1
- InChIKey
- XTHWNUBVLBHLCC-DHMNTGMSSA-N
- Molecular formula
- C35H58O2
- Molecular weight
- 510.83
- Exact mass
- 510.4437 Da
- Purity
- 95%+
- Storage
- -80℃±5℃
About Pre-Vitamin D3 Octanoate
Pre-Vitamin D3 Octanoate is supplied as an analytical reference standard. It is registered under CAS number 927822-17-1.
The compound is characterised by its molecular formula C35H58O2 and a molecular weight of 510.83, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 510.4437 Da, a calculated LogP of 10.53, a topological polar surface area of 26.30 Ų. It presents 0 hydrogen-bond donors and 2 acceptors. The structure carries 5 defined stereocentres, which is relevant wherever a stereochemically defined standard is required. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis reporting purity of 95%+ together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow. Recommended storage: -80℃±5℃.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 10.53
- Topological polar surface area
- 26.30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 37
- Rings
- 3
- Defined stereocentres
- 5
- Elemental composition
- C 82.29% · H 11.44% · O 6.26%
Frequently asked questions
What purity does Pre-Vitamin D3 Octanoate ship at?
Pre-Vitamin D3 Octanoate is supplied at 95%+, as stated on the certificate of analysis issued with each pack.
Does Pre-Vitamin D3 Octanoate come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is Pre-Vitamin D3 Octanoate uniquely identified?
The InChIKey XTHWNUBVLBHLCC-DHMNTGMSSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for Pre-Vitamin D3 Octanoate?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for Pre-Vitamin D3 Octanoate?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
How should Pre-Vitamin D3 Octanoate be stored?
Recommended storage: -80℃±5℃.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.