Basic information
- CAS
505-48-6- Standard SMILES
O=C(O)CCCCCCC(=O)O- InChIKey
TYFQFVWCELRYAO-UHFFFAOYSA-N- Molecular formula
- C8H14O4
- Average molar mass
- 174.19 g/mol
- Monoisotopic mass
- 174.08920893
Overview
Suberic acid is an alpha,-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a suberate and a suberate(2-).
Names & identifiers
- Preferred name
- Suberic acid
- IUPAC
- octanedioic acid
- English name
- Suberic acid
- Molecular formula
- C8H14O4
- Molecular weight
- 174.19
Names & synonyms
Octanedioic acidSUBERIC ACID505-48-61,6-Hexanedicarboxylic acidCork acid1,8-Octanedioic acidHexamethylenedicarboxylic acidDTXSID80216446U7Y4M9C1HNSC-25952CHEBI:9300DTXCID101644
Show more names
subericoctandioic acidKORK ACID142-144℃Suberic aciUndecanediol
hydron;octanedioateRefChem:932329208-010-9Octane-1,8-dioic acid1,6-DicarboxyhexaneOctanedioc acidMFCD00004428Korksaeure
Database identifiers
- CAS
505-48-6、68937-72-4- PubChem CID
- 10457
- DTXSID
DTXSID8021644- ChEMBL
CHEMBL1162491- ChEBI
CHEBI:9300- UNII
- 6U7Y4M9C1H
- EC Number
- 208-010-9
- Nikkaji
- J6.225A
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]
Solubility11.9 mg/mL
Boiling Point345.50 °C. @ 760.00 mm Hg
Melting Point144 °C
Physical Description
Other Solid
Solid
Collision Cross Section
133.2 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
136 Ų [M-H]-
Physicochemical properties
- Melting point
- 140 · 140-144 °C(lit.)
- Boiling point
- 230 °C15 · 230 °C15 mm Hg(lit.)
- Density
- 1.301 · 1.3010 (rough estimate)
- bulk density
- 700 kg/m3 · 700kg/m3
- vapor pressure
- 0 Pa · 0Pa at 22.85℃
- refractive index
- 1.437 · 1.4370 (estimate)
- Flash point
- 203 °C · 203 °C
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 1.6 g/l · 1.6g/l
- form
- Powder
- pka
- 4.52 · 4.52(at 25℃)
- color
- White to cream
- PH
- 3.79 · 3.79(1 mM solution);3.27(10 mM solution);2.76(100 mM solution);
- Water Solubility
- 0.6 g/L · 0.6 g/L (20 ºC)
- Merck
- 14 · 14,8862
- BRN
- 1210161 · 1210161
- Henry's Law Constant
- 1.8 · 1.8×106 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, reducing agents, bases.
- InChI
- 1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
- InChIKey
- TYFQFVWCELRYAO-UHFFFAOYSA-N
- SMILES
- OC(=O)CCCCCCC(O)=O
- LogP
- 0.59 at · 0.59 at 25℃ and pH7.08
- CAS DataBase Reference
- 505 · 505-48-6(CAS DataBase Reference)
- FDA UNII
- 6 U7Y4M9C1H · 6U7Y4M9C1H
- NIST Chemistry Reference
- Octanedioic acid(505-48-6)
- EPA Substance Registry System
- Octanedioic acid (505-48-6)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36-36/37/38
- Safety Statements
- 26 · 26-39-36
- WGK Germany
- 1 · 1
- Autoignition Temperature
- 430 °C · 430°C
- TSCA
- TSCA listed
- HS Code
- 29171990 · 29171990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.4% (7 of 291) of reports.
Warning
H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 291 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanedioic acid
Octanedioic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Octanedioic 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: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27209
Octanedioic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesEye Irrit. 2A (97.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 1
- tsca
- TSCA listed
- hs_code
- 29171990
- risk_code
- 36-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39-36
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Autoignition Temperature
- 430°C
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsProstate
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesLubricating agent
General Manufacturing Information
Paint and Coating Manufacturing
Octanedioic acid: ACTIVE
Applications
DescriptionIt was firstly produced by nitric acid oxidation of cork (Latin suber) material and then from castor oil. The oxidation of ricinoleic acid produces, by splitting at the level of the double bond and at the level of the OH group, at the same time, suberic acid (octanedioic acid) and the next homologue azelaic acid. Suberic acid was used in the manufacture of alkyd resins and in the synthesis of polyamides leading to nylon.
UsesSuberic Acid is used in the preparation of reduction-sensitive micelles affecting their cellular uptake. This has potential application in delivery of anticancer drugs. It is also used in the fluorescent detection of amidinium-carboxylate and amidinium formation.
UsesIn the plastics industry.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: An alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane.
Related reactions
41 records
Compound notes
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