Basic information
- CAS
52691-91-5- Standard SMILES
CC1=C(CC2OC2(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O- InChIKey
XIKNTKPLCMKTSC-UHFFFAOYSA-N- Molecular formula
- C31H46O3
- Average molar mass
- 466.7 g/mol
- Monoisotopic mass
- 466.34469533
Names & identifiers
- Preferred name
- 1,4-Naphthalenedione, 2-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiranyl)methyl)-
- IUPAC
- 2-methyl-3-[[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methyl]naphthalene-1,4-dione
- English name
- 1,4-Naphthalenedione, 2-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecy l)oxiranyl)methyl)-
- Molecular formula
- C31H46O3
- Molecular weight
- 466.7
Names & synonyms
52691-91-52-Methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiranyl)methyl)-1,4-naphthalenedione1,4-Naphthalenedione, 2-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiranyl)methyl)-RefChem:220970Phytomenadione Impurity 21Vitamin K1 Impurity 1672-methyl-3-[[3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl]methyl]naphthalene-1,4-dionePhytomenadione/Vitamin K1 Impurity 87Phytomenadione/Vitamin K1 Impurity 992-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecyl)oxiran-2-yl)methyl)naphthalene-1,4-dione2-METHYL-3-{[3-METHYL-3-(4,8,12-TRIMETHYLTRIDECYL)OXIRAN-2-YL]METHYL}NAPHTHALENE-1,4-DIONEDTXSID30967132
Show more names
Vitamin k1 epoxy impurityPhytonadione trans Epoxy (contains up to 20% cis isomer)1,4-Naphthalenedione, 2-methyl-3-[[3-methyl-3-(4,8,12-trimethyltridecyl)-2-oxiranyl]methyl]-Phytonadione Epoxide Impurity (Trans)Q: What is Phytonadione Epoxide Impurity (Trans) Q: What is the CAS Number of Phytonadione Epoxide Impurity (Trans)
DB-240291Phytonadione Epoxide Impurity - Reference Standard1,4-Naphthalenedione, 2-methyl-3-((3-methyl-3-(4,8,12-trimethyltridecy l)oxiranyl)methyl)-
Database identifiers
- CAS
52691-91-5- PubChem CID
- 148595
- DTXSID
DTXSID30967132
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 46.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 735
Physicochemical properties
- storage temp.
- -20 °C · -20°C Freezer, under Argon
- solubility
- Chloroform (Slightly), Methanol (Slightly), Hexane, Dichloromethane, Ethyl Aceta
- form
- Oil
- color
- Yellow
- InChI
- InChI=1S/C31H46O3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-19-31(6)28(34-31)20-27-24(5)29(32)25-17-7-8-18-26(25)30(27)33/h7-8,17-18,21-23,28H,9-16,19-20H2,1-6H3
- InChIKey
- XIKNTKPLCMKTSC-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)C(CC2C(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)=C1C
Chemistry & industry
Applications
UsesPhytonadione trans Epoxy is an impurity of Vitamin K1 (V676080). Vitamin K1 is a fat soluble vitamin found in green plants, algae, photosynthetic bacteria. The vitamin plays an important role in blood clotting, bone metabolism, and regulating blood calcium levels.
Suppliers4 total
河北明吉化工科技有限公司13731109507 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
广州市桐晖药业有限公司020-66392521-118 18922260391 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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