nonan-1-ol

• ChemBase ID: 2843
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCCCCCCO
• Canonical SMILES: CCCCCCCCCO
• InChI: InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
• InChIKey: ZWRUINPWMLAQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-1-ol
• IUPAC Traditional name: nonan-1-ol; nonanol
• Synonyms: Nonan-1-Ol; 1-Nonanol; Nonyl alcohol; Alcohol C9; 1-Nonanol; Pelargonic alcohol; Nonyl alcohol; n-Nonyl alcohol; n-Nonyl alcohol; Undecanol; 1-Undecanol; Undecyl alcohol; 1-Hendecanol; Undecanol; 1-NONANOL; 1-壬醇; 壬醇; 壬醇; 天竺葵醇; 1-壬醇

Database IDs

• CAS Number: 112-42-5; 28473-21-4; 143-08-8
• EC Number: 205-583-7
• MDL Number: MFCD00002990
• Beilstein Number: 969213
• Merck Index: 146679
• PubChem SID: 24886672; 160966290; 24901330; 24848002; 46506750; 24886671
• PubChem CID: 8184; 8914
• CHEBI ID: 35986
• CHEMBL: 24563; 444525
• Chemspider ID: 8574
• DrugBank ID: DB03143
• FEMA ID: 2789
• KEGG ID: C14696
• Unique Ingredient Identifier: 06MJ0P28T3; NGK73Q6XMC
• Wikipedia Title: Undecanol; 1-Nonanol
• Council of Europe Number: 55
• Flavis Number: 2.007

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0281653
• LogD (pH = 7.4): 3.0281653
• Log P: 3.0281653
• Molar Refractivity: 45.1399 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.76
• LOG S: -2.98
• Solubility (Water): 1.50e-01 g/l

PROPERTIES

Physical Property

• Solubility: 1 g/L in water; Insoluble in water; Soluble in Ethanol and diethyl ether
• Apperance: Colorless liquid
• Melting Point: 19°C; -6°C; -7°C; -8°C; -8--6 °C(lit.)
• Boiling Point: 214°C; 214-216°C; 215 °C(lit.); 243°C
• Flash Point: >82 °C; 208 °F; 208.4 °F; 75°C(167°F); 96°C (204.8°F); 98 °C
• Density: 0.826 g/ml; 0.827; 0.827 g/mL at 25 °C(lit.); 0.8298 g/mL; 0.83 g/cm^3
• Refractive Index: 1.4330; n20/D 1.433(lit.); n20/D 1.434
• Vapor Pressure: 13 mmHg ( 104 °C)
• Vapor Density: 5 (vs air)
• Organoleptic: citrus; rose

Safety Information

• RTECS: RB1575000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 20-36-51/53; 20-51/53; R:22
• Safety Statements: 23-24/25-61; 26-36/37-61; 26-61; R; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• LD50: 3560 mg/kg (oral, rat); 4680 mg/kg (dermal, rabbit)
• GHS Hazard statements: H319-H331; H332-H319-H227-H401-H411
• GHS Precautionary statements: P261-P305 + P351 + P338-P311; P280F-P273-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~98%; ≥98%; ≥98.0% (GC); ≥99.5% (GC); 98%; 99%
• Grade: Halal; Kosher; puriss.; purum
• Linear Formula: CH3(CH2)8OH

DETAILS

MP Biomedicals - 05216403

MP Biomedicals Rare Chemical collection

DrugBank - DB03143

Drug information: experimental

Sigma Aldrich - W278904

Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in poly drum

Sigma Aldrich - 131210

Packaging
100, 500 mL in glass bottle