Basic information
- CAS
1450-72-2- Standard SMILES
CC(=O)c1cc(C)ccc1O- InChIKey
YNPDFBFVMJNGKZ-UHFFFAOYSA-N- Molecular formula
- C9H10O2
- Average molar mass
- 150.17 g/mol
- Monoisotopic mass
- 150.06807956
Overview
2'-Hydroxy-5'-methylacetophenone is an aromatic ketone.
Names & identifiers
- Preferred name
- 2-Hydroxy-5-methylacetophenone
- IUPAC
- 1-(2-hydroxy-5-methylphenyl)ethanone
- English name
- 1-(2-Hydroxy-5-methylphenyl)ethanone
- Molecular formula
- C9H10O2
- Molecular weight
- 150.17
Names & synonyms
1450-72-21-(2-Hydroxy-5-methylphenyl)ethanone2'-Hydroxy-5'-methylacetophenone2-Hydroxy-5-methylacetophenoneEthanone, 1-(2-hydroxy-5-methylphenyl)-o-Acetyl-p-cresol1-(2-Hydroxy-5-Methylphenyl)Ethan-1-One2-ACETYL-4-METHYLPHENOL1-Hydroxy-2-acetyl-4-methylbenzeneAcetophenone, 2'-hydroxy-5'-methyl-11661U1ZENEINECS 215-915-2
Show more names
Ethanone,1-(2-hydroxy-5-methylphenyl)-2-hydroxy-5,6-dimethyl acetophenone2'EOS-61730AURORA 16683
NSC-26458NSC-63363DTXSID9061702FEMA NO. 4594NSC 26458NSC 633635'-METHYL-2'-HYDROXYACETOPHENONERefChem:473275
Database identifiers
- CAS
1450-72-2- PubChem CID
- 15068
- DTXSID
DTXSID9061702- ChEMBL
CHEMBL4444601- ChEBI
CHEBI:179659- UNII
- 11661U1ZEN
- EC Number
- 215-915-2
- Nikkaji
- J128G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point210.00 °C. @ 760.00 mm Hg
Melting Point50 °C
Physical Description
Solid
Colourless to pale yellow solid; Sweet heavy-floral somewhat herbaceous aroma
Physicochemical properties
- Melting point
- 45 · 45-48 °C(lit.)
- Boiling point
- 112 · 112-114°C 12mm
- Density
- 1.079 · 1.079
- refractive index
- 1.5369 · 1.5369 (estimate)
- FEMA
- 4594 · 4594 | 2-HYDROXY-5-METHYLACETOPHENONE
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 50 mg/mL · DMSO : 50 mg/mL (332.96 mM; Need ultrasonic)
- form
- powder to crystal
- pka
- 10.46 · 10.46±0.18(Predicted)
- color
- Light orange to Yellow to Green
- Odor
- 1 % · at 1.00 % in dipropylene glycol. sweet heavy floral herbal
- Odor Type
- floral
- Water Solubility
- Insoluble in water.
- JECFA Number
- 2045 · 2045
- BRN
- 1364840 · 1364840
- InChI
- 1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3
- InChIKey
- YNPDFBFVMJNGKZ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(O)c(c1)C(C)=O
- LogP
- 2.52 · 2.52
- CAS DataBase Reference
- 1450 · 1450-72-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- 2 · 2-HYDROXY-5-METHYLACETOPHENONE
- FDA UNII
- 11661 U1ZEN · 11661U1ZEN
- NIST Chemistry Reference
- 1 · Ethanone, 1-(2-hydroxy-5-methylphenyl)-(1450-72-2)
- EPA Substance Registry System
- 1 · Ethanone, 1-(2-hydroxy-5-methylphenyl)- (1450-72-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29147000 · 29147000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
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 45 reports by companies from 5 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29147000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationEthanone, 1-(2-hydroxy-5-methylphenyl)-: INACTIVE
Applications
Uses2'-Hydroxy-5'-methylacetophenone is used to produce 2-ethyl-4-methyl-phenol. It is used as an intermediate in organic synthesis.
Preparation methods
PreparationObtained by treatment of methyl 4-hydroxy-6-methyl-coumarin-3-carboxylate with potassium hydroxide at 200° (82%).
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2'-Hydroxy-5'-methylacetophenone is an aromatic ketone.
Related reactions
21 records
Compound notes
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