CAS 1929-29-9 3-(p-Methoxyphenyl)propionic acid (HCID 95750)

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Basic information

CAS: 1929-29-9
Standard SMILES: COc1ccc(CCC(=O)O)cc1
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
Molecular formula: C10H12O3
Average molar mass: 180.2 g/mol
Monoisotopic mass: 180.07864424

Names & identifiers

Preferred name: 3-(p-Methoxyphenyl)propionic acid
IUPAC: 3-(4-methoxyphenyl)propanoic acid
English name: 3-(4-Methoxyphenyl)propionic acid
Molecular formula: C10H12O3
Molecular weight: 180.2

Names & synonyms

EINECS 217-678-0NSC 51509NSC 33134NSC 134095RefChem:495792217-678-03-(p-methoxyphenyl)propionic acid1929-29-93-(4-Methoxyphenyl)propionic acid3-(4-Methoxyphenyl)propanoic acidBenzenepropanoic acid, 4-methoxy-p-Methoxyhydrocinnamic acid

Show more names

AKOS NCG-0018RARECHEM AL BO 0344TIMTEC-BB SBB0037484-Methoxyphenylpropiinic Acid3-(4-methoxyphenyl)propanoate4-Methoxybenzenepropanoic acid

4-Methoxyhydrocinnamic acidMFCD000027773-(4-Methoxy-phenyl)-propionic acidHydrocinnamic acid, p-methoxy-3-(4-methoxyphenyl)-propionic acidBBL0021593-(4-Methoxyphenyl)propionic acid, 98%EN300-21051

Database identifiers

CAS: 1929-29-9、25173-37-9
PubChem CID: 95750
DTXSID: DTXSID20871855
ChEMBL: CHEMBL1738950
EC Number: 217-678-0
Nikkaji: J149.917C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 98 · 98-100 °C (lit.)
Boiling point: 194 °C · 194 °C / 15mmHg
Density: 1.144 · 1.144±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.71 · 4.71±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 1953326 · 1953326
InChI: InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
InChIKey: FIUFLISGGHNPSM-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=C(OC)C=C1
CAS DataBase Reference: 1929 · 1929-29-9(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3-(4-Methoxyphenyl)propionic acid(1929-29-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319

Chemistry & industry

Applications

Uses3-(4-Methoxyphenyl)propionic acid is a nutrient solution that can be used to inhibit microbial growth by binding to the active site of enzymes such as carbonyl group, formation rate, acidic ph, chlorogenic acids, cinnamic acid derivatives.