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5-Heptadecylresorcinol

5-Heptadecylresorcinol structure

CAS No:
41442-57-3
Formula:
C23H40O2
Chemical Name:
5-Heptadecylresorcinol
Synonyms:
1,3-Benzenediol,5-heptadecyl-;5-Heptadecyl-1,3-benzenediol;5-Heptadecylresorcinol;5-n-Heptadecylresorcinol;1,3-Dihydroxy-5-heptadecylbenzene
Categories:
Natural Products > Phenols

Description

Solid

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.

5-Heptadecylresorcinol Basic Attributes

Molecular Weight：

348.571

Exact Mass：

348.56

HScode：

2907299090

Characteristics

PSA：

40.5

XLogP3：

9.72

Density：

1.0±0.1 g/cm3

Melting Point：

91-93 °C

Boiling Point：

478.0±15.0 °C at 760 mmHg

Flash Point：

202.6±15.0 °C

Refractive Index：

1.507

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

Marks：

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

5-heptadecylbenzene-1,3-diol

5-Heptadecylresorcinol Use and Manufacturing

Use Classification：

Lipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl resorcinols and derivatives [PK1503]

Computed Properties

Molecular Weight:348.6
XLogP3:10.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:16
Exact Mass:348.302830514
Monoisotopic Mass:348.302830514
Topological Polar Surface Area:40.5
Heavy Atom Count:25
Complexity:269
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes