Basic information
- CAS
81818-54-4- Standard SMILES
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C- InChIKey
MBWXNTAXLNYFJB-UHFFFAOYSA-N- Molecular formula
- C31H46O2
- Average molar mass
- 450.7 g/mol
- Monoisotopic mass
- 450.34978071
Overview
2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone has been reported in Brassica oleracea, Homo sapiens, and other organisms with data available.
Names & identifiers
- Preferred name
- 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinone
- IUPAC
- 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
- English name
- 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone
- Molecular formula
- C31H46O2
- Molecular weight
- 450.7
Names & synonyms
81818-54-4DTXSID808591342-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-1,4-naphthoquinoneRefChem:263227DTXCID70809643ProkayvitoralPhytomenadione)Phytonadione Impurity 32Vitamin K1 Impurity 662-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione2-methyl-3-(3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone
Show more names
Vitamin K1 Impurity 25Vitamin K1 Impurity 146Vitamin K1 ( Phytomenadione)3-methyl-2-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)-
phylloquinone;2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONEEINECS 279-833-9C31H46O2Vitamin K-1Vitamin K1 (Dry Vitamin K1 5% SDSCHEMBL351364orb1223866
Properties
Computed structural properties
- XLogP
- 10.9
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 14
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 696
Physicochemical properties
- Boiling point
- 546.4 · 546.4±50.0 °C(Predicted)
- Density
- 0.963 · 0.963±0.06 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - MISCELLANEOUS
- InChI
- InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
- InChIKey
- MBWXNTAXLNYFJB-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(=O)C(CC=C(C)CCCC(C)CCCC(C)CCCC(C)C)=C1C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (98.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 106 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Sens. 1B (98.1%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H413
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers25 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
湖南瑞威尔生物科技有限公司18627957289 18173226957 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
重庆瑞泊莱制药有限公司023-68509220 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
杭州云易国科生物科技有限公司18457506494 · [email protected]
南京汉欣医药科技有限公司025-52805760 15861803990 · [email protected]
南京生利德生物科技有限公司025-57798810 18652991625 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18602735115 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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