1,7-Heptanediol

Base Information

• Chemical Name: 1,7-Heptanediol
• CAS No.: 629-30-1
• Molecular Formula: C7H16O2
• Molecular Weight: 132.203
• Hs Code.: 29053980
• European Community (EC) Number: 211-085-0
• NSC Number: 3821
• UNII: D3WFS2RR58
• DSSTox Substance ID: DTXSID90212074
• Nikkaji Number: J95.485C
• Wikidata: Q19885474
• Mol file: 629-30-1.mol

Synonyms:1,7-heptanediol

Chemical Property of 1,7-Heptanediol

Chemical Property:

• Appearance/Colour: yellowish liquid
• Vapor Pressure: 0.00159mmHg at 25°C
• Melting Point: 17-19 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)
• Boiling Point: 262 °C at 760 mmHg
• PKA: 14.89±0.10(Predicted)
• Flash Point: 120.9 °C
• PSA: 40.46000
• Density: 0.951 g/cm³
• LogP: 0.92150
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in water, slightly soluble in ether.
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 132.115029749
• Heavy Atom Count: 9
• Complexity: 40.2

Purity/Quality:

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

1,7-Heptanediol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCO)CCCO
• Uses: 1,7-Heptanediol is used in agrochemical, pharmaceutical and dyestuff field .

Technology Process of 1,7-Heptanediol

There total 177 articles about 1,7-Heptanediol 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:

aluminium trichloride (7446-70-0) + 2,3-dimethylbutan-2-ol (594-60-5) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 2,3-Dimethyl-2-butene (563-79-1) + 2-chloro-2,3-dimethylbutane (594-57-0) + 2,3-dimethyl-2-phenylbutane (26356-11-6) + 2,3-Dimethyl-1-butene (563-78-0)

Guidance literature:

at 40 ℃; Produkt₅: 2,3-Dimethyl-butan, Produkt₆: tert-Butylbenzol;

DOI:10.1021/jo01134a002

Reference yield:

methanol (67-56-1) + 2-Bromo-3,3-dimethylbutane (26356-06-9) → 2,3-Dimethyl-2-butene (563-79-1) + tert-butylethylene (558-37-2) + methyl pinacolyl ether (25246-75-7) + 2,3-dimethyl-2-butyl methyl ether (26356-10-5) + 2,3-Dimethyl-1-butene (563-78-0)

Guidance literature:

With 2,6-dimethylpyridine; In methanol; at 70.1 ℃; for 1104h; Product distribution; other reaction time;

DOI:10.1021/jo01300a049

Reference yield:

2,3-Dimethyl-2-butene (563-79-1) + hexafluoroacetone azine (1619-84-7) → (CF3)2CNNHC(CF3)2CH2C(CH3)C(CH3)2 + 1,1,1,3,3,3-hexafluoropropane (690-39-1) + nitrogen (7727-37-9) + 2,3-Dimethyl-1-butene (563-78-0)

Guidance literature:

at 160°C (24 h), molar ratio of educts = 1:3; product containing 38% N2, 7% CF3CH2CF3, 10% (CH3)2CHC(CH3)CH2 and 43% (CF3)2CNNHC(CF3)2CH2C(CH3)C(CH3)2;

DOI:10.1016/S0022-1139(00)82866-3

upstream raw materials:

heptanedioic acid

1,7-dimethoxyheptane

diethyl pimelate

1,7-dibromoheptane

Downstream raw materials:

7-chloro-1-heptanol

1,7-dibromoheptane

pentane

heptane-1,7-diyl bis(4-methylbenzenesulfonate)

Refernces

• 1、 Wei, Wan-Xu,Li, Yuke,Wen, Ya-Ting,Li, Ming,Li, Xue-Song,Wang, Cui-Tian,Liu, Hong-Chao,Xia, Yu,Zhang, Bo-Sheng,Jiao, Rui-Qiang,Liang, Yong-Min. "Experimental and Computational Studies of Palladium-Catalyzed Spirocyclization via a Narasaka-Heck/C(sp3or sp2)-H Activation Cascade Reaction". supporting information. p. 7868 - 7875. Retrieved 2021/05/27.
• 2、 Kang, Lixin,Li, Aitao,Li, Qian,Li, Renjie,Wang, Fei,Yu, Xiaojuan,Zhang, Zhongwei,Zhao, Jing. "One-pot biosynthesis of 1,6-hexanediol from cyclohexane by: De novo designed cascade biocatalysis". . p. 7476 - 7483. Retrieved 2020/11/23.