2-Methyl-1,3-pentanediol

Base Information

• Chemical Name: 2-Methyl-1,3-pentanediol
• CAS No.: 149-31-5
• Molecular Formula: C6H14 O2
• Molecular Weight: 118.176
• Hs Code.: 2905399090
• European Community (EC) Number: 604-684-7
• NSC Number: 1251
• DSSTox Substance ID: DTXSID6044149
• Nikkaji Number: J219.542I
• Mol file: 149-31-5.mol

Synonyms:2-methylpentane-1,3-diol;2-METHYL-1,3-PENTANEDIOL;149-31-5;1,3-Pentanediol, 2-methyl-;AI3-00937;NSC1251;UNII-4R3VO25NGR;4R3VO25NGR;2,4-Dimethylbutanediol-1,3;SCHEMBL186534;2,4-Dimethyl-1,3-butanediol;DTXSID6044149;NIOSH/EK1710000;1,3-Butanediol, 2,4-dimethyl-;NSC 1251;NSC-1251;AKOS006279043;2,4-Dimethylbutanediol-1,3 [German];LS-45829;EK17100000;EN300-298644

Chemical Property of 2-Methyl-1,3-pentanediol

Chemical Property:

• Vapor Pressure: 0.0315mmHg at 25°C
• Melting Point: -30°C
• Refractive Index: 1.4486 (22℃)
• Boiling Point: 215.8°Cat760mmHg
• PKA: 14.85±0.10(Predicted)
• Flash Point: 108.5°C
• PSA: 40.46000
• Density: 0.958g/cm³
• LogP: 0.38570
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 54.5

Purity/Quality:

99%, ^*data from raw suppliers

2-methylpentane-1,3-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C(C)CO)O

Technology Process of 2-Methyl-1,3-pentanediol

There total 44 articles about 2-Methyl-1,3-pentanediol 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: 88.0%

erythro/threo-2-methyl-3-(benzyloxy)pentan-1-ol (111160-25-9,111160-26-0,138877-05-1,138877-07-3) → 2-methyl-1,3-pentanediol (149-31-5)

Guidance literature:

With palladium on activated charcoal; In methanol; cyclohexene; for 10h; Ambient temperature;

DOI:10.1021/jo00235a010

Reference yield: 88.0%

(2R,3S)-1-((S)-4-benzyl-2-thioxothiazolidin-3-yl)-3-hydroxy-2-methylpentan-1-one (952487-49-9) → (2S,3S)-2-methylpentane-1,3-diol (149-31-5,94339-79-4,103729-83-5,103729-87-9,121054-24-8,121054-26-0,94953-91-0)

Guidance literature:

With methanol; sodium tetrahydroborate; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1016/j.tetasy.2011.11.013

Reference yield: 88.0%

[2R,3S]-(-)-3-hydroxy-2-methylpentanoic acid (77302-11-5) → (2S,3S)-2-methylpentane-1,3-diol (149-31-5,94339-79-4,103729-83-5,103729-87-9,121054-24-8,121054-26-0,94953-91-0)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 0 - 21 ℃; for 5h;

DOI:10.1016/S0040-4020(01)86986-6

upstream raw materials:

3-hydroxyl-2-methylpentanal

propionaldehyde

2-methyl-1-propionyloxy-pentan-3-ol

propan-1-ol

Downstream raw materials:

ethyl isopropyl ketone

1,3-bis-(3,5-dinitro-benzoyloxy)-2-methyl-pentane

(2S,3S)-2-methyl-1-(4-methylbenzenesulfonyloxy)-3-pentanol

(4R,6S,7S)-7-hydroxy-4,6-dimethyl-3-nonanone

Refernces

• 1、 Li, Ming,Hu, Yufei,Li, Gongke. "A study on the cataluminescence of propylene oxide on FeNi layered double hydroxides/graphene oxide". . p. 11823 - 11830. Retrieved 2021/07/11.
• 2、 Sabitha, Gowravaram,Srinivas, Chitti,Maruthi, Chittapragada,Yadav, Jhillu Singh. "Synthesis of (4R,6S,7R)-7-hydroxy-4,6-dimethyl-3-nonanone and (3R,5S,6R)-6-hydroxy-3,5-dimethyl-2-octanone". experimental part. p. 2071 - 2079. Retrieved 2012/03/27.