1-Heptanol purum

• CAS: 111-70-6
• Catalog Number: ACM111706
• Category: Aryl
• Molecular Weight: 116.2g/mol
• Molecular Formula: C7H16O;CH3(CH2)6OH;C7H16O
• Description: Watery colorless liquid with a weak alcohol odor. Floats on water. (USCG, 1999);Liquid;Liquid;COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.;colourless liquid/citrus odour
• IUPAC Name: heptan-1-ol
• Canonical SMILES: CCCCCCCO
• InChI: InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
• InChI Key: BBMCTIGTTCKYKF-UHFFFAOYSA-N
• Boiling Point: 349 °F at 760 mm Hg (USCG, 1999);176.4 °C;175.8 °C at 760 mm Hg;175 °C
• Melting Point: -29 °F (USCG, 1999);-34.0 °C;Fp -34.1 °;-34.6 °C;-34.1°C;-34 °C
• Flash Point: 170 °F (USCG, 1999);71 °C;70 °C c.c.
• Density: 0.822 at 68 °F (USCG, 1999);d204 0.82;0.8219 at 20 °C/4 °C;0.82 g/cm³;Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01;0.820-1.824
• Solubility: 0.01 M;1.67 mg/mL at 25 °C;Miscible with alcohol, ether;1.0 g/L of water at 18 °C; 2.85 g/L of water at 100 °C; 5.15 g/L of water at 130 °C;In water, 1,670 mg/L at 25 °C;1740 ppm (wt) at 25 °C;Slightly soluble in carbon tetrachloride; soluble in ethanol, ether;1.67 mg/mL at 25 °C;Solubility in water, g/100ml at 20 °C: 0.1;slightly soluble in water; miscible with alcohol, ether, most fixed oils;1 ml in 2 ml 60% alcohol (in ethanol)
• Autoignition Temperature: 275 °C
• Color/Form: Colorless liquid
• Complexity: 35.4
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and fumes.
• EC Number: 203-897-9;258-615-7
• Exact Mass: 116.120115g/mol
• Formal Charge: 0
• Hazard Statements: H226-H315-H319-H335
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heat of Vaporization: 66.81 kJ/mol at 25 °C
• Heavy Atom Count: 8
• ICSC Number: 1082
• LogP: 2.62 (LogP);2.62;Log Kow = 2.62;2.62;2.62
• Monoisotopic Mass: 116.120115g/mol
• NSC Number: 3703
• Odor: Fragrant;FAINT, AROMATIC, FATTY
• Other Experimental: Water solutions are colloidal;BP: 155.6 °C at 400 mm Hg; 136.6 °C at 200 mm Hg; 119.5 °C at 100 mm Hg; ... 85.8 °C at 20 mm Hg; 74.7 °C at 10 mm Hg; 64.3 °C at 5 mm Hg; 42.4deg C at 1.0 mm Hg;Henry's Law constant = 1.88X10-5 atm-cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 1.37X10-11 cu cm/molec-sec at 25 °C
• Refractive Index: n20D 1.4241;Index of refraction: 1.4249 at 20 degC/D;1.423-1.427
• RIDADR: NONH for all modes of transport
• Rotatable Bond Count: 5
• RTECS Number: MK0350000
• Symbol: GHS02
• UNII: 8JQ5607IO5
• UN Number: 2810;2810
• Vapor Density: Relative vapor density (air = 1): 4.01
• Vapor Pressure: 0.22 mmHg;0.2163 mm Hg at 25 °C;Vapor pressure, Pa at 20 °C: 15
• Viscosity: 7.4 centapoise at 20 °C
• XLogP3: 2.7

Custom Q&A

What is the molecular formula of 1-Heptanol?

The molecular formula of 1-Heptanol is C7H16O.

What is the molecular weight of 1-Heptanol?

The molecular weight of 1-Heptanol is 116.20 g/mol.

What is a synonym for 1-Heptanol?

A synonym for 1-Heptanol is Heptan-1-ol.

What is the role of 1-Heptanol as mentioned in the reference?

1-Heptanol has a role as a plant metabolite, a fragrance, and a flavoring agent.

In which organisms is 1-Heptanol found according to the reference?

1-Heptanol is found in Eupatorium cannabinum, Aspalathus linearis, and other organisms with available data.

What is the IUPAC name of 1-Heptanol?

The IUPAC name of 1-Heptanol is heptan-1-ol.

What is the InChIKey of 1-Heptanol?

The InChIKey of 1-Heptanol is BBMCTIGTTCKYKF-UHFFFAOYSA-N.

What is the CAS number of 1-Heptanol?

The CAS number of 1-Heptanol is 111-70-6.

How many hydrogen bond donor counts are there in 1-Heptanol?

There is one hydrogen bond donor count in 1-Heptanol.

What is the XLogP3 value of 1-Heptanol?

The XLogP3 value of 1-Heptanol is 2.7.

Synthetic Use

Upstream Synthesis Route 1

• 89149-55-3

• 629-04-9
• 111-70-6
• 42474-21-5
• 1950-69-2

Reference: [1] Tetrahedron, 1983, vol. 39, # 24, p. 4097 - 4102

Upstream Synthesis Route 2

• 86724-18-7

• 629-04-9
• 1974-04-5
• 111-70-6
• 42474-21-5
• 1950-69-2

Reference: [1] Tetrahedron, 1983, vol. 39, # 24, p. 4097 - 4102

Upstream Synthesis Route 3

• 111-71-7
• 628-91-1

• 111-70-6
• 2051-31-2

Reference: [1]Wagner
[Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1884, vol. 16, p. 336]

Downstream Synthesis Route 1

• 111-70-6

• 629-04-9

Reference: [1] Tetrahedron, 2003, vol. 59, # 13, p. 2253 - 2258

Downstream Synthesis Route 2

• 111-70-6
• 149-91-7

• 1030-49-5

Reference: [1]Gore, Kiran R.; Mittapelli, Lavanya L.
[Catalysis Communications, 2021, vol. 149]
[2]Mastagli; Francois
[Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1959, vol. 249, p. 134]
[3]Mastagli,P.; Francois,G.
[Bulletin de la Societe Chimique de France, 1960, p. 808 - 810]

* For details of the synthesis route, please refer to the original source to ensure accuracy.