3,4,5-Trimethoxyhydrocinnamic acid

HCID 64860CAS 25173-72-2
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cc(CCC(=O)O)cc(OC)c1OC
InChIKey
ZCYXGVJUZBKJAI-UHFFFAOYSA-N
Molecular formula
C12H16O5
Average molar mass
240.25 g/mol
Monoisotopic mass
240.09977361

Overview

3,4,5-trimethoxydihydrocinnamic acid is a monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position. It is functionally related to a propionic acid. It is a conjugate acid of a 3,4,5-trimethoxydihydrocinnamate.

Names & identifiers

Preferred name
3,4,5-Trimethoxyhydrocinnamic acid
IUPAC
3-(3,4,5-trimethoxyphenyl)propanoic acid
English name
3-(3,4,5-TRIMETHOXYPHENYL)PROPIONIC ACID
Molecular formula
C12H16O5
Molecular weight
240.25

Names & synonyms

25173-72-2Benzenepropanoic acid, 3,4,5-trimethoxy-3,4,5-Trimethoxyhydrocinnamic acidEINECS 246-706-4NSC 169988AI3-38431DTXSID60179842RefChem:485775DTXCID20102333246-706-4InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,143-(3,4,5-Trimethoxyphenyl)propanoic acid
Show more names
AKOS BBS-00006959TIMTEC-BB SBB000794LABOTEST-BB LT002331715-Trimethoxyphenyl)propanoic acid3-(3,4,5-trimethoxyphenyl)propanoate3,4,5-Trimethoxybenzenepropanoic acid
3-(3,4,5-Trimethoxyphenyl)propionic acid3,4,5-trimethoxydihydrocinnamic acidMFCD00002775Maybridge1_0059583,4,5-Trimethoxyphenylpropionic acidCCG-522693,4,5-trimethoxy-benzenepropanoic acidEN300-17346

Database identifiers

CAS
25173-72-2
PubChem CID
64860
DTXSID
DTXSID60179842
ChEMBL
CHEMBL484645
ChEBI
CHEBI:583580
EC Number
246-706-4
Nikkaji
J236.076D

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
65 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
17

Experimental & physicochemical properties

Melting Point102 - 103 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
100 · 100-104 °C (lit.)
Boiling point
373 ℃ · 373℃
Density
1.169 · 1.169
refractive index
1.514 · 1.5140 (estimate)
Flash point
140 ℃ · 140℃
storage temp.
Sealed in dry,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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
22-24/25

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Applications

Uses3-(3,4,5-Trimethoxyphenyl)propanoic acid is found in herbs and spices. 3-(3,4,5-Trimethoxyphenyl)propanoic acid is a constituent of Piper longum (long pepper) and Piper retrofractum (Javanese long pepper).

Upstream & downstream products

Suppliers50 total

苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
杭州倍生元生物科技有限公司15700194842 15700194842
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Additional notes

DefinitionChEBI: A monocarboxylic acid consisting of propionic acid having a 3,4,5-trimethoxyphenyl substituent at the 3-position.

Related reactions

35 records
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Linked notes

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