Basic information
- CAS
52190-21-3- Standard SMILES
C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1- InChIKey
ULZFTGWWPHYLGI-ZUOKHONESA-N- Molecular formula
- C21H26O6
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.17293854
Names & identifiers
- Preferred name
- rel-(alphaS)-alpha-[(1R)-1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol
- IUPAC
- 4-[(1S,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol
- English name
- Myrislignan
- Molecular formula
- C21H26O6
- Molecular weight
- 374.43
Names & synonyms
rel-(alphaS)-alpha-((1R)-1-(2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy)ethyl)-4-hydroxy-3-methoxybenzenemethanolrel-(alphaS)-alpha-[(1R)-1-[2,6-Dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanolRefChem:879176(rel)-Myrislignan52190-21-34-((1S,2R)-rel-2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl)-2-methoxyphenolorb1707845HY-N0608BDTXSID401113739AKOS032946047CS-0032256T13863
Show more names
4-[2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl]-2-methoxyphenol4-[2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl]-2-methoxyphenol >=95% (LC/MS-ELSD)Benzenemethanol, α-[(1R)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxy-, (αS)-rel-
4-{(1S,2R)-2-[2,6-Dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol4-[2-(4-Allyl-2,6-dimethoxyphenoxy)-1-hydroxypropyl]-2-methoxyphenol, >=95% (LC/MS-ELSD)4-{rel-(1R,2S)-2-[2,6-Dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 77.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 9
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 430
Physicochemical properties
- Boiling point
- 537.6 · 537.6±50.0 °C(Predicted)
- Density
- 1.167 · 1.167±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- -20 °C · -20°C
- solubility
- Soluble in DMSO
- pka
- 9.94 · 9.94±0.31(Predicted)
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m1/s1
- InChIKey
- ULZFTGWWPHYLGI-ZUOKHONESA-N
- SMILES
- COc1cc(ccc1O)[C@H](O)[C@@H](C)Oc2c(OC)cc(CC=C)cc2OC
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
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
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- risk_code
- 50
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Chemistry & industry
Applications
Usesmetabolomicsvitamins, nutraceuticals, and natural products
Suppliers12 total
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
四川精萃天成药物科技有限公司028-87865381 18108190480 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海孚宇生物科技有限公司18672534757 · [email protected]
成都埃法生物科技有限公司028-85142057, 18030712385 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
成都格利普生物科技有限公司028-87075086 13350802083 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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