2-Aminooctanoic acid

HCID 69522

Substructure search Find similar structures

Basic information

CAS: 2187-07-7
Standard SMILES: CCCCCCC(N)C(=O)O
InChIKey: AKVBCGQVQXPRLD-UHFFFAOYSA-N
Molecular formula: C8H17NO2
Average molar mass: 159.23 g/mol
Monoisotopic mass: 159.12592878

Overview

2-aminooctanoic acid is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.

Names & identifiers

Preferred name: 2-Aminooctanoic acid
IUPAC: 2-aminooctanoic acid
English name: DL-2-Aminooctanoic acid
Molecular formula: C8H17NO2
Molecular weight: 159.23

Names & synonyms

2-Aminooctanoic acid644-90-6dl-2-Aminocaprylic acidOctanoic acid, 2-amino-(+-)-2-Aminooctanoic aciddl-alpha-Amino-n-caprylic acidCaprylic acid, alpha-amino-alpha-aminooctanoic acidEINECS 211-424-2EINECS 218-579-5D,L-2-aminooctanoic acidAI3-15286

Show more names

H-AOC(2)-OHH-ACPL(2)-OH2-amino-octanoicaci2-AMINOCAPRYLIC ACIDL-2-AMINO-OCTANOIC ACIDL-2-AMINO-CAPRYLIC ACIDALPHA-AMINOCAPRYLIC ACID

CHEBI:75145DTXSID50862352NSC 123023RefChem:465171DTXCID80811131211-424-2218-579-5dl-2-Aminooctanoic acid

Database identifiers

CAS: 2187-07-7、644-90-6
PubChem CID: 69522
DTXSID: DTXSID50862352
ChEBI: CHEBI:75145
UNII: P3W4D5DQU7
EC Number: 211-424-2、218-579-5
Nikkaji: J80.420G

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 11
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110]

Solubility19 mg/mL

Melting Point194 - 196 °C

Physical DescriptionSolid

Collision Cross Section147.1 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physicochemical properties

Melting point: 260 °C · 260 °C (dec.)(lit.)
Density: 1.05 · 1.0500 (estimate)
refractive index: 1.463 · 1.4630 (estimate)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 365500 · RH0365500

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (100%)

Safety data

wgk: 3
rtecs: RH0365500
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25
Hazard statements: H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

General Manufacturing InformationOctanoic acid, 2-amino-: INACTIVE

Suppliers18 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

四川省维克奇生物科技有限公司18108052721 17743264324 · [email protected]

山东西亚化学有限公司13355009207 13355009207 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 2-aminooctanoic acid is an alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group. It has a role as a human metabolite. It is a conjugate base of a 1-carboxyheptan-1-aminium. It is a conjugate acid of a 2-aminooctanoate. It is a tautomer of a 2-aminooctanoic acid zwitterion.