Basic information
- CAS
505-52-2- Standard SMILES
O=C(O)CCCCCCCCCCCC(=O)O- InChIKey
DXNCZXXFRKPEPY-UHFFFAOYSA-N- Molecular formula
- C13H24O4
- Average molar mass
- 244.33 g/mol
- Monoisotopic mass
- 244.16745925
Overview
Tridecanedioic acid is an alpha,-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Tridecanedioic acid
- IUPAC
- tridecanedioic acid
- English name
- 1,11-Undecanedicarboxylic acid
- Molecular formula
- C13H24O4
- Molecular weight
- 244.33
Names & synonyms
TRIDECANEDIOIC ACID505-52-21,11-Undecanedicarboxylic acidBrassylic acid1,13-Tridecanedioic acidDTXSID9021683PL3IQ40C34CHEBI:73718NSC-9498DTXCID901683RefChem:191445208-011-4
Show more names
UNDECANE-1TRIDECANDIOIC ACID1,13-Brassylic acidTridecanedionicacid11-DECARBOXYLIC ACID1,11-Undecanedicarbo
Brassilic acidtridecanedioateBrassilateUndecane-1,11-dicarboxylic acidMFCD00002740SCHEMBL20802NSC9498Tox21_302982
Database identifiers
- CAS
505-52-2- PubChem CID
- 10458
- DTXSID
DTXSID9021683- ChEMBL
CHEMBL3187746- ChEBI
CHEBI:73718- UNII
- PL3IQ40C34
- EC Number
- 208-011-4
- Nikkaji
- J102.933I
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 191
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
SpringerMaterials PropertiesCrystal structure
Solubility1.5 mg/mL at 21 °C
Melting Point111 °C
Physical Description
Other Solid
Solid
Physicochemical properties
- Melting point
- 112 · 112-114 °C(lit.)
- Boiling point
- 415.5 °C · 415.5°C (rough estimate)
- Density
- 1.15 g/cm3 · 1.15 g/cm3 (25℃)
- vapor pressure
- 0 Pa · 0Pa at 20℃
- refractive index
- 1.4453 · 1.4453 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.48 · 4.48±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- Insoluble
- InChI
- 1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)
- InChIKey
- DXNCZXXFRKPEPY-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCCCCCCCC(O)=O
- LogP
- 3.3 at · 3.3 at 25℃
- CAS DataBase Reference
- 505 · 505-52-2(CAS DataBase Reference)
- FDA UNII
- 3 IQ40C34 · PL3IQ40C34
- NIST Chemistry Reference
- Tridecanedioic acid(505-52-2)
- EPA Substance Registry System
- Tridecanedioic acid (505-52-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H412
- Precautionary statements
- 273 · P273-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HS Code
- 29171990 · 29171990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 3 Eye · Aquatic Chronic 3Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (25.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, 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 168 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Tridecanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Tridecanedioic 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)
Status: Active Update: 07-01-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/5931
Tridecanedioic 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 CategoriesSkin Irrit. 2 (25.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29171990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3Eye Irrit. 2
- Precautionary statements
- P273-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesBinder
General Manufacturing Information
Adhesive Manufacturing
Tridecanedioic acid: ACTIVE
Applications
Uses1,11-Undecanedicarboxylic Acid is used in the synthesis of two Bis(tetrahydroisoquinoline) which were highly cytotoxic for cancer-cell cultures and less toxic to healthy cells and exhibited noticeable antimicrobial activity against Gram-positive and Gram-negative bacteria and fungal strain Candida albicans.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Beckmann-Kenko GmbH+49 4241 9308 88 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
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杭州鼎燕化工有限公司0571-87157530-8003 18267553885 · [email protected]
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Additional notes
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is undecane substituted by carboxylic acid groups at positions C-1 and C-11.
Related reactions
3 records
Compound notes
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