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5-Pentadecylresorcinol

5-Pentadecylresorcinol structure

CAS No:
3158-56-3
Formula:
C21H36O2
Chemical Name:
5-Pentadecylresorcinol
Synonyms:
1,3-Benzenediol,5-pentadecyl-;Resorcinol,5-pentadecyl-;5-Pentadecyl-1,3-benzenediol;5-Pentadecylresorcinol;5-(n-Pentadecyl)resorcinol;Adipostatin A;3-n-Pentadecyl-5-hydroxyphenol;NSC 776;Hydrogenated cardol
Categories:
Analytical Chemistry > Standard

Description

ChEBI: Resorcinol substituted at position 5 by a pentadecyl chain.

Solid

Cardol is resorcinol substituted at position 5 by a pentadecyl chain. It has a role as an EC 1.1.5.3 (glycerol-3-phosphate dehydrogenase) inhibitor.

5-Pentadecylresorcinol Basic Attributes

Molecular Weight：

320.52

Exact Mass：

320.51

EC Number：

221-599-7

UNII：

U1FU33YCG0

NSC Number：

776

DSSTox ID：

DTXSID7062875

HScode：

2907299090

Characteristics

PSA：

40.5

XLogP3：

6.73150

Density：

0.96g/cm3

Melting Point：

89-90 °C

Boiling Point：

452.5ºC at 760mmHg

Flash Point：

195.5ºC

Refractive Index：

1.509

Water Solubility：

0.002126 mg/L @ 25 °C (est)

Storage Conditions：

2-8°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

41-43

safety instructions：

26-36/37-39

Marks：

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H317-H318

GHS Classification：

|Danger|H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P305+P351+P338, P310, P321, P333+P313, P363, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

5-n-pentadecylresorcinol

5-Pentadecylresorcinol Use and Manufacturing

Manufacturing Info：

1,3-Benzenediol, 5-pentadecyl-: ACTIVE

Use Classification：

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

Computed Properties

Molecular Weight:320.5
XLogP3:9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:14
Exact Mass:320.271530387
Monoisotopic Mass:320.271530387
Topological Polar Surface Area:40.5
Heavy Atom Count:23
Complexity:244
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes