4'-Hydroxy-3'-methylacetophenone

HCID 70135
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Basic information

CAS
876-02-8
Standard SMILES
CC(=O)c1ccc(O)c(C)c1
InChIKey
LXBHHIZIQVZGFN-UHFFFAOYSA-N
Molecular formula
C9H10O2
Average molar mass
150.17 g/mol
Monoisotopic mass
150.06807956

Overview

4-hydroxy-3-methylacetophenone is a monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has a role as an insect attractant and a volatile oil component. It is a hydroxytoluene, a monohydroxyacetophenone and a member of phenols. It is functionally related to an acetophenone.

Names & identifiers

Preferred name
4'-Hydroxy-3'-methylacetophenone
IUPAC
1-(4-hydroxy-3-methylphenyl)ethanone
English name
4'-Hydroxy-3'-methylacetophenone
Molecular formula
C9H10O2
Molecular weight
150.17

Names & synonyms

4'-Hydroxy-3'-methylacetophenone876-02-84-Hydroxy-3-methylacetophenone1-(4-hydroxy-3-methyl-phenyl)ethanoneYHR7Q24SCDNSC-63365DTXSID60236500RefChem:99196DTXCID20158991212-880-51-(4-Hydroxy-3-methylphenyl)ethanone1-(4-hydroxy-3-methylphenyl)ethan-1-one
Show more names
4'-Hydroxy-3'-methylTrichIoroacetyI chIorine3'-Methyl-4'-Hydroxy Acetophenone4'-Hydroxy-3'-methylacetophenone>4’-Hydroxy-3’-Methyl acetophenone99%
4-Acetyl-2-methylphenolMFCD00002231Ethanone, 1-(4-hydroxy-3-methylphenyl)-1-acetyl-4-hydroxy-3-methylbenzene2-methyl-4-acetylphenolNSC633651-(3-methyl-4-hydroxyphenyl)ethanone3'-methyl-4'-hydroxyacetophenone

Database identifiers

CAS
876-02-8
PubChem CID
70135
DTXSID
DTXSID60236500
ChEMBL
CHEMBL375739
ChEBI
CHEBI:166495
UNII
YHR7Q24SCD
EC Number
212-880-5
Nikkaji
J113I

Properties

Computed structural properties

XLogP
1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point
107 · 107-109 °C(lit.)
Boiling point
175 °C · 175°C 1mm
Density
1.0858 · 1.0858 (rough estimate)
refractive index
1.518 · 1.5180 (estimate)
Flash point
175 °C/1mm · 175°C/1mm
storage temp.
Inert atmosphere,Room Temperature

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29143990
risk_code
36/37/38-22
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications

Uses4''-Hydroxy-3''-methylacetophenone is used in the synthesis of 3-De(hydroxymethyl)-3-methyl Salmeterol (D230650), which is an impurity of β2-Adrenergic agonist Salmeterol (S090100).

Preparation methods

PreparationPreparation by dealkylation of 4-hydroxy-5-methyl-2-iso-propylacetophenone with aluminium chloride in chloro-benzene at 50° (53%).

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 4-hydroxy-3-methylacetophenone is a monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has a role as a volatile oil component and an insect attractant. It is a monohydroxyacetophenone, a member of phenols and a hydroxytoluene. It is functionally related to an acetophenone.

Related reactions

121 records
New reaction record

Compound notes

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