Basic information
- CAS
41442-57-3- Standard SMILES
CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1- InChIKey
BBGNINPPDHJETF-UHFFFAOYSA-N- Molecular formula
- C23H40O2
- Average molar mass
- 348.6 g/mol
- Monoisotopic mass
- 348.30283051
Overview
5-heptadecylresorcinol is a 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has a role as an antineoplastic agent and a plant metabolite.
Names & identifiers
- Preferred name
- 5-Heptadecylresorcinol
- IUPAC
- 5-heptadecylbenzene-1,3-diol
- English name
- 5-n-Heptadecylresorcinol
- Molecular formula
- C23H40O2
- Molecular weight
- 348.56
Names & synonyms
5-Heptadecylresorcinol5-heptadecylbenzene-1,3-diol41442-57-35-N-Heptadecylresorcinol5-Heptadecyl-1,3-benzenediolMXE8ZPJ5XECHEBI:145967DTXSID50920522RefChem:536058DTXCID101349434664-055-81,3-Benzenediol, 5-heptadecyl-
Show more names
1,3-Dihydroxy-5-heptadecylbenzene (C17:0)
5-Heptadecyl-1,3-dihydroxybenzene5-Heptadecyl-1,3-benzenediol; 1,3-Dihydroxy-5-heptadecylbenzene; 5-Heptadecylresorcinol5-OctadecylresorcinolUNII-MXE8ZPJ5XEAR-C17CHEMBL497530orb1683442SCHEMBL1914183
Database identifiers
- CAS
41442-57-3- PubChem CID
- 181700
- DTXSID
DTXSID50920522- ChEMBL
CHEMBL497530- ChEBI
CHEBI:145967- UNII
- MXE8ZPJ5XE
- EC Number
- 664-055-8
- Nikkaji
- J418.199I
Properties
Computed structural properties
- XLogP
- 10.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 16
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 269
Experimental & physicochemical properties
LipidsLipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl resorcinols and derivatives [PK1503]
LogP9.2
Melting Point91 - 93 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 91 · 91-93 °C
- Boiling point
- 478 · 478.0±15.0 °C(Predicted)
- Density
- 0.95 · 0.950±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- pka
- 9.55 · 9.55±0.10(Predicted)
- form
- Solid
- color
- Off-white to light yellow
- BRN
- 2287460 · 2287460
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
Uses5-Heptadecylresorcinol may be used as an analytical reference standard for the quantification of the analyte in mango peels, rye grains and agricultural products using different chromatography techniques.
General Description5-Heptadecylresorcinol belongs to the group of alk(en)ylresorcinols (ARs), exhibiting pharmacological properties such as anti-inflammatory, anti-carcinogenic and anti-microbial bioactivities. It is most commonly found in cereals such as barley, spelt, wheat, rye, ginkgo, mango peels, pulp, peas, etc.
Upstream & downstream products
Upstream raw materials
Suppliers55 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…