Npc78738
Also known as Vitamin d2, Vitamin D2 (6,19,19-d3), Doxercalciferol-?D3
Key facts
What buyers check first
- Appearance
- Prisms from acetone
- Melting point
- 116.5 °C
- Boiling point
- Sublimes
- Solubility
- In water, 50 mg/L at 25 °C
- HS code
- 284590
- Category
- Isotope-labelled compounds
- UN number
- UN 2811
What is Npc78738?
Plain description, key identifiers and synonyms
Ergocalciferol appears as odorless white crystals. Used as a dietary supplement and food additive. (EPA, 1998)
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol
- EC number
- 200-014-9
- Molecular formula
- C28H44O
- MDL number
- MFCD11656674
- InChIKey
- MECHNRXZTMCUDQ-OQGZBSKRSA-N
- InChI
- InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1/i4D2,13D
- Canonical SMILES
- C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C
- Isomeric SMILES
- [2H]C(=C\1CC[C@@H](C/C1=C(\[2H])/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O)[2H]
Synonyms
- Vitamin d2
- Vitamin D2 (6,19,19-d3)
- Doxercalciferol-?D3
- Vitamin D2-d3
- D3-Vitamin D2 (6,19,19-D3)
- Vitamin D2 (6,19,19-d3), 97 atom % D, 98% (CP)
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
| Appearance | Prisms from acetoneexp.Measured value |
|---|---|
| Odour | Odorlessexp.Measured value |
| Taste | Medications associated with a metallic or bitter taste include vitamin D.exp.Measured value |
| Melting point | 116.5 °Cexp.Measured value |
| Boiling point | Sublimesexp.Measured value |
| Solubility | In water, 50 mg/L at 25 °Cexp.Measured value |
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 399.68 g/molcalc.Computed value |
|---|---|
| Exact mass | 399.358 Dacalc.Computed value |
| LogP (octanol/water) | 7.64calc.Computed value |
| Topological polar surface area | 20.23 Ųcalc.Computed value |
| Hydrogen bond donors | 1calc.Computed value |
| Hydrogen bond acceptors | 1calc.Computed value |
| Rotatable bonds | 5calc.Computed value |
| Heavy atoms | 29calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 0calc.Computed value |
| Fraction sp3 carbons | 0.71calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 6calc.Computed value |
| Lipinski rule of five | Passes (1 violation)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
Hazard statements
- H301Toxic if swallowed.
- H311Toxic in contact with skin.
- H330Fatal if inhaled.
- H372Causes damage to organs through prolonged or repeated exposure.
Precautionary statements (19)
- P260Do not breathe dust, fume, gas, mist, vapours or spray.
- P262Do not get in eyes, on skin, or on clothing.
- P264Wash skin thoroughly after handling.
- P270Do not eat, drink or smoke when using this product.
- P271Use only outdoors or in a well-ventilated area.
- P280Wear protective gloves, protective clothing, eye protection and face protection.
- P284In case of inadequate ventilation wear respiratory protection.
- P301 + P316If swallowed: Get emergency medical help immediately.
- P302 + P352If on skin: Wash with plenty of water.
- P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
- P316Get emergency medical help immediately.
- P319Get medical help if you feel unwell.
- P320Specific treatment is urgent (see supplemental first aid instructions on the label).
- P321Specific treatment (see supplemental first aid instructions on the label).
- P330Rinse mouth.
- P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
- P403 + P233Store in a well-ventilated place. Keep container tightly closed.
- P405Store locked up.
- P501Dispose of contents and container in accordance with local regulations.
- UN number
- UN 2811
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
Full safety data and first aidNpc78738 suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
- United States, Monmouth JunctionUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
- Price on request
- United States, BristolUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
- United States, San DiegoUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
- Hong Kong, Hong KongUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
- Price on request
- United Kingdom, CamelfordUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
- United States, New JerseyUnclaimed profileNpc78738Grade, purity and minimum order on requestPrice on request
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Where suppliers are based
12 suppliers in 5 countries
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Npc78738 price
Indicative price range per kg from live supplier offers
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Uses and applications
What the substance is used for, by industry and function
Veterinary medication:.
Rodenticide.
Industries and functions
How it is made
/Is/ the synthetic form of vitamin D. Prepared from ergosterol by UV irradiation in a suitable solvent. ... The best wavelengths for production of vitamin D2 seem to be from 275 to 300 nm ... Prepn by electron bombardment of ergosterol using longer waves...
Usually obtained from yeast which synthesizes it from simple sugars such as glucose.
Regulatory status
Inventories, regulations and trade controls that list this substance
Europe
- EU harmonised classification (CLP Annex VI)Index no: 603-179-00-9
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code Npc78738 is traded under.
Compounds, inorganic or organic, of such isotopes, whether or not chemically defined
- Ireland55.3%
- Hong Kong11.8%
- United States10.7%
- China24.3%
- Ireland21.9%
- South Korea13.3%
The HS code shown for Npc78738 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
![(1S)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-FWTXJDITSA-N.svg)
![(1S)-3-[2-[(1R,7aR)-1-[(2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-WQSWAFMISA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![3-[2-[(7aR)-1-(5,6-Dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-YCFZZQFSSA-N.svg)
![(1S,3E)-3-[2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-ICMVBIGMSA-N.svg)
![(1S,3E)-3-[(2Z)-2-[(1R,3aR,7aR)-1-[(E,2S,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-VOKNCGFGSA-N.svg)
![3-[2-[(3aS,7aR)-1-(5,6-Dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-BEYIWRGMSA-N.svg)
![(1S,3Z)-3-[2-[(1R,7aR)-1-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-QYYDHRKTSA-N.svg)
![(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-YRIMIWAKSA-N.svg)
![(1S,3Z)-3-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-Dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol chemical structure, C28H44O](/s/MECHNRXZTMCUDQ-DYMNPKJDSA-N.svg)
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
Quick answers about Npc78738, based on the data on this page
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Guides for buyers
Practical guides that help when you source, ship or handle Npc78738
- Article, QualityWhat a certificate of analysis should containThe parts of a complete COA, how to read it against your specification, the warning signs of a weak or copied certificate and how to verify results.Read
- Guide, SafetyHow to read a safety data sheet in 10 minutesA section by section method to pull the essentials out of any 16 section SDS: identity, hazards, composition, storage, PPE, properties, transport and emergency measures.Read
- Guide, Trade and logisticsShipping dangerous goods: UN numbers, classes and packing groupsHow the UN dangerous goods system works for chemicals, from the nine classes and UN numbers to packing groups, UN packaging marks, labels, documents and segregation.Read
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