Undecanedioic Acid
Basic information
- CAS
1052-04-6- Standard SMILES
O=C(O)CCCCCCCCCC(=O)O- InChIKey
LWBHHRRTOZQPDM-UHFFFAOYSA-N- Molecular formula
- C11H20O4
- Average molar mass
- 216.27 g/mol
- Monoisotopic mass
- 216.13615911
Overview
Undecanedioic acid is an alpha,-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion.
Names & identifiers
- Preferred name
- Undecanedioic Acid
- IUPAC
- undecanedioic acid
- English name
- Undecanedioic acid
- Molecular formula
- C11H20O4
- Molecular weight
- 216.27
Names & synonyms
UNDECANEDIOIC ACID1852-04-61,9-Nonanedicarboxylic acid1,11-Undecanedioic acidHendecanedioic acidUndecanedionic acidUNII-7059GFK8NVHendecanedioateUndecanedioateUndecanedionate7059GFK8NVDTXSID0044862
Show more names
TridecanediamineN0333UndecaNSC400241bmse000880
Undecandioic acidEINECS 217-440-6NSC-4002411,11-Undecanedioate1,9-NonanedicarboxylateEC 217-440-6NSC 400241DTXCID8024862
Database identifiers
- CAS
1052-04-6、1852-04-6- PubChem CID
- 15816
- DTXSID
DTXSID0044862- ChEMBL
CHEMBL3183300- ChEBI
CHEBI:73713- UNII
- 7059GFK8NV
- EC Number
- 217-440-6、806-507-0
- Nikkaji
- J105.350G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 169
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesCrystal structure
Solubility5.1 mg/mL
Melting Point108 - 110 °C
Physical Description
Dry Powder; Other Solid
Solid
Collision Cross Section149.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044862]
Physicochemical properties
- Melting point
- 108 · 108-110 °C (lit.)
- Boiling point
- 389.33 °C · 389.33°C (rough estimate)
- Density
- 1.1629 · 1.1629 (rough estimate)
- vapor pressure
- 10 Pa · 10Pa at 20℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (6 of 751) of reports.
Warning
H315 (18.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 751 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: Undecanedioic acid
Undecanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Undecanedioic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Undecanedioic acid (EC: 217-440-6)
Undecanedioic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories
Skin Irrit. 2 (18.1%)
Skin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171900
- risk_code
- 36/37/38
- Signal word
- Warning
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesCorrosion inhibitor
Industry UsesBinder
General Manufacturing Information
Paint and Coating Manufacturing
Undecanedioic acid: ACTIVE
Applications
DescriptionUndecanedioic acid, in the form of a white powder or flake, is dibasic acids which is a family of organic compounds, also known as ‘long-chain dicarboxylic acids’. Undecanedioic acid is an alpha, omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of an undecanedioic acid anion. It has recommended applications in corrosion inhibitors, hot melt adhesives, high performance polyamides/nylon, metal-working fluid, lubircant, adhesive, powder coating, and more. Undecanedioic acid has been found in parts of human aortas with advanced atherosclerotic lesions associated with intercellular matrix macromolecules and specifically with elastin, and may be the result of an increased hydrolysis of esters and (or) a decreased esterification. Undecanedioic acid has been found (among other unusual dicarboxylic acids) in the urine from patients under hopantenate therapy during episodes of Reye's-like syndrome.
UsesUndecanedioic Acid is a bioactive compound found in Polygala tenuifolia root which is used as a functional food due to its attractive health benefits.
Upstream & downstream products
Related reactions
1 records
Compound notes
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