UCSF

ZINC01529234

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 11 No

Popular Name: nonanoic acid nonanoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112-05-0 , [112-05-0]

Other Names:

1-nonanoate; 1-nonanoic acid; 1-Octanecarboxylate; 1-Octanecarboxylic acid; 8-Amino-7-oxononanoate; 8-Amino-7-oxononanoic acid; Cirrasol 185a; Hexacid C-9; n-Nonanoate; n-Nonanoic acid; n-Nonoate; n-Nonoic acid; n-Nonylate; n-Nonylic acid; n-Pelargonate

1-nonanoate; 1-octanecarboxylate; CH3-[CH2]7-COO(-); n-nonanoate; nonoate; nonylate; pelargate; pelargonate; pergonate

1-Nonanoate;1-Nonanoic acid;1-Octanecarboxylate;1-Octanecarboxylic acid;Cirrasol 185a;Emery 1202;Emery'S L-114;Emfac 1202;Hexacid C-9;N-Nonanoate;N-Nonanoic acid;N-Nonoate;N-Nonoic acid;N-Nonylate;N-Nonylic acid;N-Pelargonate;N-Pelargonic acid;Nonanoate;N

1-nonanoic acid; 1-octanecarboxylic acid; CH3-[CH2]7-COOH; Nonansaeure; Pelargonsaeure; n-nonanoic acid; nonoic acid; nonylic acid; pelargic acid; pelargon; pergonic acid

1-Octanecarboxyic acid; 1-Octanecarboxylic acid; AI3-04164; BRN 1752351; C9H18O2; Cirrasol 185A; EINECS 203-931-2; EPA Pesticide Chemical Code 217500; Emfac 1202; FEMA No. 2784; HSDB 5554; Hexacid C-9; LS-2986; NSC 62787; Nonanoic acid; Nonoic acid; Nonyl

1-Octanecarboxylic acid

1-Octanecarboxylic acid; CH3-[CH2]7-COOH; Fatty acids, C6-12; Nonanoate; Nonanoic acid; Nonansaeure; Nonylic acid; PELARGONIC ACID; PLM; Pelargic acid; Pelargonsaeure; bmse000499; n-Nonoic acid; n-Nonylic acid; n-nonanoic acid; nonoic acid

112-05-0; C01601; Nonanoate; Nonanoic acid; Pelargonic acid

Carboxylic acids, C6-18 and C8-15-di-; EINECS 273-082-0; LS-195655

CHEBI:7616; CHEBI:25861

CPD-8505; n-nonanoate; n-nonanoic acid; nonoate; nonoic acid; nonylate; nonylic acid; pelargate; pelargic acid; pelargonate; pelargonic acid

MFCD00004433

n-Nonanoic acid, 97%

nonanoate

Nonanoic acid, 97%

Nonanoic acid, 98.5%+

Nonylic acid; C9:0

Pelargonic acid

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 1.51 -45 0 2 -1 40 157.233 7 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 10-12? Alfa-Aesar
Melting_Point 10-12° Alfa-Aesar
Mp [°C] 12.5 Acros Organics
Boiling_Point 253-255? Alfa-Aesar
Boiling_Point 253-255° Alfa-Aesar
BP [°C] 254 Acros Organics
Hazard C: Corrosive Acros Organics
Patent Database Links EP0947523; EP1344769; EP1745791; US2002137660; US2008261814; WO2007106049 ChEBI
UniProt Database Links GCY8E_DROME ChEBI
H phrase H314: Causes severe skin burns and eye damage Acros Organics
H phrase H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage Acros Organics
UniProt Database Links OR24A_DROME; OR67B_DROME ChEBI
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r Acros Organics
Target Prostaglandin G/H synthase 2(P35354)&Tumor necrosis factor receptor superfamily member 10B(O14763) Herbal Ingredients Targets
R phrase R34: Causes burns. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: Acros Organics
PUBCHEM_PATENT_ID US4365083 IBM Patent Data

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Analogs ( Draw Identity 99% 90% 80% 70% )