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3-(4-Hydroxyphenyl)propionic Acid Methyl Ester

CAT: 0572-TRC-H949495-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-H949495-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5597-50-2
Synonyms
4-Hydroxy-benzenepropanoic Acid Methyl Ester;p-Hydroxy-hydrocinnamic Acid Methyl Ester; 3-(4-Hydroxyphenyl)propanoic Acid Methyl Ester; 4-Hydroxybenzenepropanoic Acid Methyl Ester; 4-[2-(Methoxycarbonyl)ethyl]phenol; Dihydro-p-coumaric Acid Methyl Ester; Methyl 3-(4-Hydroxyphenyl)propanoate; Methyl 3-(4-Hydroxyphenyl)propionate; Methyl 3-(p-Hydroxyphenyl)propionate; Methyl 4-Hydroxybenzenepropanoate; Methyl 4-Hydroxydihydrocinnamate; Methyl 4-Hydroxyhydrocinnamate; Methyl 4-Hydroxyphenylpropanoate; Methyl 4-Hydroxyphenylpropionate; Methyl p-Hydroxyhydrocinnamate; Methyl Phloretate; Phloretic Acid Methyl Ester
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
COC(=O)CCc1ccc(O)cc1
Molecular Formula
C10H12O3
Molecular Weight
180.2
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzenepropanoic acid, 4-hydroxy-, methyl ester

Methyl 3-(4-hydroxyphenyl)propionate is a methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has a role as a nitrification inhibitor and a plant growth regulator. It is a methyl ester and a member of phenols. It is functionally related to a phloretic acid.

CAS Number5597-50-2
PubChem CID79706
IUPAC Namemethyl 3-(4-hydroxyphenyl)propanoate
Molecular FormulaC10H12O3
Molecular Weight180.20
XLogP2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity160
SMILES
COC(=O)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
InChIKey
XRAMJHXWXCMGJM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzenepropanoic acid, 4-hydroxy-, methyl ester
CAS: 5597-50-2
CID: 79706
Formula: C10H12O3
MW: 180.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.20
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass180.078644241
Monoisotopic Mass180.078644241
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity160
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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