2-Oxooctanoic acid

HCID 67600

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Basic information

CAS: 328-51-8
Standard SMILES: CCCCCCC(=O)C(=O)O
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
Molecular formula: C8H14O3
Average molar mass: 158.19 g/mol
Monoisotopic mass: 158.09429431

Overview

2-oxooctanoic acid is a 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has a role as a surfactant. It is functionally related to an octanoic acid. It is a conjugate acid of a 2-oxooctanoate.

Names & identifiers

Preferred name: 2-Oxooctanoic acid
IUPAC: 2-oxooctanoic acid
English name: 2-Oxooctanoic acid
Molecular formula: C8H14O3
Molecular weight: 158.2

Names & synonyms

2-Oxooctanoic acid328-51-8alpha-Ketooctanoic acid2-keto-n-caprylic acidOctanoic acid, 2-oxo-2-Oxocaprylic acidalpha-KETOCAPRYLIC ACID.alpha.-Ketocaprylic acid8C9DFX8ABBNSC-950EINECS 206-331-92-OXO-N-OCTANOIC ACID

Show more names

2-OXOOCTANIC ACIDα-ketooctanoic acidA-ketooctanoic acidRARECHEM AL BO 10782-Ketocaprylic acid2-Oxooctanoic acid >=99.0% (T)

.ALPHA.-OXOOCTANOIC ACIDCHEBI:173668DTXSID90186468NSC 950RefChem:88940ALPHA-OXOOCTANOIC ACIDDTXCID00108959206-331-9

Database identifiers

CAS: 328-51-8
PubChem CID: 67600
DTXSID: DTXSID90186468
ChEBI: CHEBI:173668
UNII: 8C9DFX8ABB
EC Number: 206-331-9
Nikkaji: J193.749I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 140

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Physical DescriptionSolid

Physicochemical properties

Melting point: 33 · 33-36 °C
Boiling point: 82 °C/0.05 · 82 °C/0.05 mmHg
Density: 1.038 · 1.038±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.73 · 2.73±0.54(Predicted)
form: flakes
BRN: 1757862 · 1757862
InChI: 1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey: GPPUPQFYDYLTIY-UHFFFAOYSA-N
SMILES: CCCCCCC(=O)C(O)=O
FDA UNII: 8 C9DFX8ABB · 8C9DFX8ABB
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Suppliers20 total

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]

江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]

南京玛奇朵医药科技有限公司19556085883 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

Additional notes

DefinitionChEBI: 2-oxooctanoic acid is a 2-oxo monocarboxylic acid that is octanoic acid carrying an oxo group at position 2. It has a role as a surfactant. It is functionally related to an octanoic acid. It is a conjugate acid of a 2-oxooctanoate.