4-Methyl-3-heptanol

Base Information

• Chemical Name: 4-Methyl-3-heptanol
• CAS No.: 14979-39-6
• Molecular Formula: C8H18 O
• Molecular Weight: 130.23
• Hs Code.: 2905199090
• European Community (EC) Number: 239-058-9
• NSC Number: 93808
• UNII: L4RU749510
• DSSTox Substance ID: DTXSID0041519
• Nikkaji Number: J49.363E
• Wikidata: Q27282706
• ChEMBL ID: CHEMBL3184526
• Mol file: 14979-39-6.mol

Synonyms:4-Methyl-3-heptanol;14979-39-6;4-Methylheptan-3-ol;3-HEPTANOL, 4-METHYL-;Caswell No. 570A;EINECS 239-058-9;NSC 93808;EPA Pesticide Chemical Code 571200;BRN 1733008;DTXSID0041519;UNII-L4RU749510;NSC-93808;L4RU749510;4-Methyl-3-Heptanol, Erythro + Threo;NSC93808;4-Methyl-5-heptanol;4-methyl-heptan-3-ol;SCHEMBL276456;CHEMBL3184526;DTXCID8021519;3-Heptanol, 4-methyl- (VAN);3-Heptanol, 4-methyl- (VAN8C;Tox21_300692;MFCD00004568;AKOS009159273;4-Methyl-3-heptanol, threo + erythro;NCGC00248142-01;NCGC00254600-01;3-Heptanol, 4-methyl- (VAN) (8CI);AS-57601;LS-74453;CAS-14979-39-6;CS-0447063;FT-0619029;J-008624;Q27282706

Chemical Property of 4-Methyl-3-heptanol

Chemical Property:

• Vapor Pressure: 0.927mmHg at 25°C
• Melting Point: -123°C
• Refractive Index: n20/D 1.43(lit.)
• Boiling Point: 98-99 °C75 mm Hg(lit.)
• PKA: 15.12±0.20(Predicted)
• Flash Point: 130 °F
• PSA: 20.23000
• Density: 0.827 g/mL at 25 °C(lit.)
• LogP: 2.19350
• Storage Temp.: Flammables area
• Water Solubility.: Soluble in ethanol, ether, acetone. Slightly soluble in water.
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 61.6

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Methyl-3-heptanol, mixture of isomers ≥99% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC(C)C(CC)O

Technology Process of 4-Methyl-3-heptanol

There total 27 articles about 4-Methyl-3-heptanol 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: 43.0%

3,5-Dinitro-benzoic acid (1R,2S)-1-ethyl-2-methyl-pentyl ester → (3RS,4SR)-4-methyl-heptan-3-ol (14979-39-6,63707-89-1,63707-90-4,63730-39-2,63782-91-2,68509-47-7,68509-48-8,73177-00-1,73177-01-2)

Guidance literature:

With potassium hydroxide; water; In tetrahydrofuran; methanol; at 0 ℃; for 2h;

DOI:10.1135/cccc19980525

Reference yield:

methanol (67-56-1) + butyric acid (107-92-6) → propan-1-ol (71-23-8) + 4-heptanone (123-19-3) + i-Amyl alcohol (123-51-3) + 2-methyl-propan-1-ol (78-83-1) + 4-methyl-3-heptanol (14979-39-6) + butanoic acid methyl ester (623-42-7) + iso-butanol (78-92-2,15892-23-6) + butan-1-ol (71-36-3)

Guidance literature:

With CaO/C; at 360 ℃;

Reference yield:

1,2-Diethylbutylamin (73154-03-7) → 3-ethyl-3-hexanol (597-76-2) + 3-Ethyl-2-hexanol (24448-19-9) + 4-ethyl-3-hexanol (19780-44-0) + 4-methyl-3-heptanol (14979-39-6) + (R)-4-ethylyl-2-hexanol (66576-33-8)

Guidance literature:

With perchloric acid; sodium nitrite; In water; Product distribution; Mechanism;

upstream raw materials:

4-methyl-4-hepten-3-ol

2-methyl-2-propyl-oxirane

triethylaluminum

1,2-Diethylbutylamin

Downstream raw materials:

(3RS,4SR)-4-methyl-heptan-3-ol

(3RS,4RS)-4-methyl-heptan-3-ol

(S)-(+)-4-methylheptan-3-one

(+)-(S)-4-methyl-heptane-3-one

Refernces

• 1、 Le, Van-Dung,Dang, Chi-Hien,Nguyen, Cong-Hao,Nguyen, Hong-Ung,Nguyen, Thanh-Danh. "Synthesis of β-Methyl Alcohols: Influence of Alkyl Chain Length on Diastereoselectivity and New Attractants of Rhynchophorus ferrugineus". . p. 5882 - 5886. Retrieved 2021/06/21.
• 2、 Pougni, Jean-Rene,Sinay, Pierre. "(3S,4S)-4-Methylheptan-3-ol, a Pheromone Component of the Smaller Europan Elm Bark Beetle: Synthesis from D-Glucose". . p. 186 - 196. Retrieved 2007/10/02.