4-Hexanoylresorcinol

HCID 76596CAS 3144-54-5
Substructure searchFind similar structures

Basic information

Standard SMILES
CCCCCC(=O)c1ccc(O)cc1O
InChIKey
SKUFHZAEFGZSQK-UHFFFAOYSA-N
Molecular formula
C12H16O3
Average molar mass
208.25 g/mol
Monoisotopic mass
208.10994437

Overview

1-(2,4-dihydroxyphenyl)-1-hexanone is an aromatic ketone.

Names & identifiers

Preferred name
4-Hexanoylresorcinol
IUPAC
1-(2,4-dihydroxyphenyl)hexan-1-one
English name
4-Hexanoylresorcinol
Molecular formula
C12H16O3
Molecular weight
208.25

Names & synonyms

4-Hexanoylresorcinol3144-54-51-(2,4-Dihydroxyphenyl)hexan-1-one2',4'-Dihydroxyhexanophenone1-(2,4-Dihydroxyphenyl)-1-hexanone4-caproylresorcinol1-Hexanone, 1-(2,4-dihydroxyphenyl)-4ZA8TZ29E2EINECS 221-555-7NSC-163332DTXSID508718832',4'-DIHYDROXYCAPROPHENONE
Show more names
Bupivacaine Impurity 182,4-Dihydroxyphenylpentyl ketone2,4-Dihydroxyphenyl(pentyl) ketone2-amino-3-hydroxy-9-methyl-6-purinone
NSC 163332HEXYLRESORCINOL IMPURITY D [EP IMPURITY]HEXYLRESORCINOL IMPURITY D (EP IMPURITY)RefChem:523588DTXCID00819497221-555-71-?(2,?4-?Dihydroxyphenyl)?-1-?hexanoneNSC163332

Database identifiers

CAS
3144-54-5
PubChem CID
76596
DTXSID
DTXSID50871883
ChEMBL
CHEMBL1440045
ChEBI
CHEBI:108115
UNII
4ZA8TZ29E2
EC Number
221-555-7
Nikkaji
J217.296H

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
57.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
15

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
53 · 53-56 °C(lit.)
Boiling point
217 °C14 · 217 °C14 mm Hg(lit.)
Density
1.0989 · 1.0989 (rough estimate)
refractive index
1.5141 · 1.5141 (estimate)
Flash point
230 °F · >230 °F
pka
7.83 · 7.83±0.35(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.

Warning

H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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 CategoriesSkin Irrit. 2 (97.4%)

Safety data

wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi
safety_code
26-37/39

Chemistry & industry

Applications

Uses1-(2,4-Dihydroxyphenyl)-1-hexanone is could be a useful compound for efficient depolymerization of alkaline lignin using a mesoporous solid base catalyst.

Upstream & downstream products

Upstream raw materials

Downstream products

Suppliers25 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

Additional notes

DefinitionChEBI: 1-(2,4-dihydroxyphenyl)-1-hexanone is an aromatic ketone.

Related reactions

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