Caffeic acid

CAS 331-39-5C9H8O4MW 180.04 g/mol

Caffeic acid (CAS 331-39-5) — formula C9H8O4, molecular weight 180.04 g/mol.

Product Overview

CAS Number	331-39-5
Molecular Formula	C9H8O4
Molecular Weight	180.04 g/mol
Melting Point	225
LogP	1.15
Packaging	25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation)

Packaging & Storage

Packaging25/50kg woven bags, 20/25/50kg fibre drums, 200kg plastic drums, 1000kg IBC (subject to order confirmation)

Technical Profile

What this product is

Caffeic acid is a chemical compound with CAS registry number 331-39-5 and molecular formula C9H8O4 (molecular weight 180.04 g/mol).

Identification

CAS number: 331-39-5

Its molecular formula C9H8O4 comprises 9 C, 8 H, 4 O atoms.

Also known as: Caffeic acid

Frequently Asked Questions

What is the CAS number of Caffeic acid?

The CAS registry number of Caffeic acid is 331-39-5.

What is the molecular formula and molecular weight of Caffeic acid?

Molecular formula C9H8O4, molecular weight 180.04 g/mol.

What other names is Caffeic acid known by?

It is also registered under: Caffeic acid.

Packaging & documentation

Packaging is agreed per order, from lab-scale packs to bulk, and confirmed with each order rather than fixed on the page. A Certificate of Analysis (COA) ships with every batch and MSDS is available; where the end use carries a regulatory limit (food contact, pharmaceutical or cosmetic), state the standard at enquiry and the grade is set against it.

PubChem Public Data

Independent reference data for Caffeic acid (CAS 331-39-5), compiled from public chemistry databases.

Registry identifiers across databases

CAS Number	331-39-5
PubChem CID	689043
Molecular Formula	C9H8O4
Molecular Weight	180.04 g/mol
IUPAC Name	(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
InChIKey	QAIPRVGONGVQAS-DUXPYHPUSA-N
UNII (FDA)	U2S3A33KVM

Computed descriptors

Molecular Weight	180.16
XLogP3	1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	180.04225873
Monoisotopic Mass	180.04225873
Topological Polar Surface Area	77.8
Heavy Atom Count	13

Physicochemical values on record

Melting Point	225
Melting Point	225 °C
Vapor Pressure	0.00000025 [mmHg]
LogP	1.15
LogP	log Kow = 1.15
LogP	1.29
Dissociation Constants	4.62 (at 25 °C)
Dissociation Constants	pKa = 4.62 at 25 °C
Collision Cross Section	133.2 Å² [M-H]-

Synonyms and trade names

caffeic acid; 3,4-Dihydroxycinnamic acid; 331-39-5; 3,4-Dihydroxybenzeneacrylic acid; 3-(3,4-Dihydroxyphenyl)-2-propenoic acid; Cinnamic acid, 3,4-dihydroxy-; (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid; 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-; 4-(2-Carboxyethenyl)-1,2-dihydroxybenzene; 3-(3,4-Dihydroxyphenyl)propenoic acid; 4-(2'-Carboxyvinyl)-1,2-dihydroxybenzene; NSC 57197; U2S3A33KVM; NSC-57197; NSC-623438; CHEBI:36281

Regulatory listings held on file

Regulatory & food contact	CIR / INCI: Cosmetics ingredient -> Conditioning/Emollient

GHS hazard classification

Notified hazard statements	H315 (62.7%), H319 (62.7%), H335 (61.4%), H351 (97.6%), H361 (53%)

Source: PubChem / Wikidata; the batch COA governs where values differ.