3-(2-Methylphenyl)propionic acid

HCID 30938

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Basic information

CAS: 22084-89-5
Standard SMILES: Cc1ccccc1CCC(=O)O
InChIKey: JIRKNEAMPYVPTD-UHFFFAOYSA-N
Molecular formula: C10H12O2
Average molar mass: 164.2 g/mol
Monoisotopic mass: 164.08372962

Names & identifiers

Preferred name: 3-(2-Methylphenyl)propionic acid
IUPAC: 3-(2-methylphenyl)propanoic acid
English name: 3-(2-Methylphenyl)propionic acid
Molecular formula: C10H12O2
Molecular weight: 164.2

Names & synonyms

3-(2-Methylphenyl)propionic acid22084-89-53-(2-Methylphenyl)propanoic acidDTXSID901765863-[2-Methylphenyl]propionic acidRefChem:491214DTXCID0099077627-273-42-Methylhydrocinnamic acidbenzenepropanoic acid, 2-methyl-3-(o-tolyl)propanoic acid3-o-Tolylpropanoic acid

Show more names

3-o-Tolyl-propionic acid2-Methylhydrociamic acid1-methyl-3-prop-2-enylbenzene3-(2-Methylphenyl)propionicaci2-MethylhydrocinnaMic acid 99%

MFCD000797732-Methyl-benzenepropanoic acid2-methylbenzenepropanoic acid2-MethylhydrozimtsaureF9995-0950CL8849Q274497933-(o-Tolyl)propionic acid

Database identifiers

CAS: 22084-89-5
PubChem CID: 30938
DTXSID: DTXSID90176586
ChEMBL: CHEMBL2252086
EC Number: 627-273-4
Nikkaji: J1.248.850E

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 100 · 100-103 °C(lit.)
Boiling point: 293.3 · 293.3±9.0 °C(Predicted)
Density: 1.097 · 1.097±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1 · pK1:4.66 (25°C)
Appearance: White to off-white Solid
Water Solubility: Soluble in water.
InChI: 1S/C10H12O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey: JIRKNEAMPYVPTD-UHFFFAOYSA-N
SMILES: Cc1ccccc1CCC(O)=O
CAS DataBase Reference: 22084 · 22084-89-5(CAS DataBase Reference)
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 · 26-36
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.