2-Butyl-1-octanol

Base Information

• Chemical Name: 2-Butyl-1-octanol
• CAS No.: 3913-02-8
• Deprecated CAS: 201057-93-4
• Molecular Formula: C12H26 O
• Molecular Weight: 186.338
• European Community (EC) Number: 223-470-0
• NSC Number: 2414
• UNII: N442D9VO79
• DSSTox Substance ID: DTXSID0044818
• Nikkaji Number: J65.652F
• Wikidata: Q27157606
• Metabolomics Workbench ID: 49308
• ChEMBL ID: CHEMBL3183262
• Mol file: 3913-02-8.mol

Synonyms:2-BUTYL-1-OCTANOL;2-Butyloctan-1-ol;3913-02-8;2-Butyloctanol;Butyloctanol;1-Octanol, 2-butyl-;2-Butyloctyl alcohol;5-(Hydroxymethyl)undecane;2-Butyl-1-n-octanol;Michel XO-150-12;DTXSID0044818;CHEBI:84235;N442D9VO79;NSC 2414;NSC-2414;EINECS 223-470-0;BRN 1738522;AI3-19958;2-butyl octanol;Isolauryl aclohohol;Jarcol I-12;2-butyl-octan-1-ol;5-Hydroxymethylundecane;GUERBET DODECANOL;(.+-.)-Tetramisole;2-Butyl-n-octyl Alcohol;ISOFOL 12 ALCOHOL;BUTYLOCTANOL [INCI];SCHEMBL15370;2-Butyl-1-octanol, 95%;UNII-N442D9VO79;CHEMBL3183262;DTXCID8024818;WLN: Q1Y6&4;(+/-)-2-BUTYLOCTANOL;NSC2414;Tox21_301274;2-BUTYLOCTANOL, (+/-)-;LMFA05000612;MFCD00053508;AKOS015912690;N-GLYCYL-DL-2-AMINOBUTYRICACID;NCGC00256026-01;AS-81317;BP-31207;LS-98013;CAS-3913-02-8;B3457;CS-0152304;MICHEL XO-150-12 ISO-LAURYL ALCOHOL;D97420;EC 223-470-0;4-01-00-01855 (Beilstein Handbook Reference);Q27157606;2,3,5,6-Tetrahydro-6-phenyl-(S)-Imidazo[2,1-b]thiazole;2,3,5,6-Tetrahydro-6-phenyl-(+-)-Imidazo(2,1-b)thiazole

Chemical Property of 2-Butyl-1-octanol

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 0.00476mmHg at 25°C
• Melting Point: < -30 C
• Refractive Index: 1.443
• Boiling Point: 145 - 149 C
• PKA: 15.09±0.10(Predicted)
• Flash Point: 110 C
• PSA: 20.23000
• Density: 0.833 g/mL at 25 °C(lit.)
• LogP: 3.75550
• Water Solubility.: 1mg/L at 23℃
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 186.198365449
• Heavy Atom Count: 13
• Complexity: 91.1

Purity/Quality:

99.9% ^*data from raw suppliers

2-Butyl-1-octanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): UN NO.
• Hazard Codes: N
• Statements: 50-50/53
• Safety Statements: 57-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Alcohols and Polyols, Other
• Canonical SMILES: CCCCCCC(CCCC)CO
• Uses: 2-Butyl-1-octanol (BuOA) has been used to synthesize:2-butyl-1-octyl-methacrylate (BOMA)3,5,5-trimethyl-1-hexyl methacrylate (TMHMA) hydrophobic polyesters in miniemulsion in the presence of large amounts of waterIt has also been used as an extraction solvent in extractive fed-batch experiments.

Technology Process of 2-Butyl-1-octanol

There total 29 articles about 2-Butyl-1-octanol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

2-butyloctanoic acid (27610-92-0) → 2-(n-butyl)octanol (3913-02-8)

Guidance literature:

With samarium diiodide; water; triethylamine; In tetrahydrofuran; at 20 ℃; for 18h; Inert atmosphere;

DOI:10.1021/ol203361k

Reference yield: 86.0%

hexan-1-ol (111-27-3) → 2-(n-butyl)octanol (3913-02-8)

Guidance literature:

With zinc(II) oxide; sodium hydroxide; at 210 ℃; for 3h; Temperature; Inert atmosphere;

Reference yield: 83.0%

methyl 2-butyloctanoate (53692-86-7) → 2-(n-butyl)octanol (3913-02-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 20 ℃; for 2h; Cooling with ice;

upstream raw materials:

hexanal

benzyl alcohol

hexan-1-ol

2-butyl-1-octene

Downstream raw materials:

5-(bromomethyl)undecane

2-butyloctanoic acid

4-dodecyloxy-4'-(2-butyloctyloxy)benzil

4-(2-butyloctyloxy)-4'-methoxybenzil

Refernces

• 1、 -. "Synthesis method of isomeric dodecanol polyoxyethylene ether phosphate". Paragraph 0019; 0022; 0025; 0028; 0031; 0036-0037. . Retrieved 2020/05/01.
• 2、 Kobayashi, Masaki,Itoh, Satoshi,Yoshimura, Keisuke,Tsukamoto, Yuya,Obora, Yasushi. "Iridium Complex-Catalyzed C2-Extension of Primary Alcohols with Ethanol via a Hydrogen Autotransfer Reaction". . p. 11952 - 11958. Retrieved 2020/10/23.