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4-Heptanol

4-Heptanol structure

CAS No:
589-55-9
Formula:
C7H16O
Chemical Name:
4-Heptanol
Synonyms:
4-Heptanol;Dipropylcarbinol;4-Heptyl alcohol;NSC 8695;4-Hydroxyheptane
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

colourless liquid

Heptan-4-ol is a secondary alcohol.

4-Heptanol Basic Attributes

Molecular Weight：

116.204

Exact Mass：

116.20

EC Number：

209-651-7

UNII：

YG7B8091BP

NSC Number：

8695

DSSTox ID：

DTXSID1060429

HScode：

29051900

Characteristics

PSA：

20.2

XLogP3：

2.29

Density：

0.8183 g/cm³ @ Temp: 20 °C

Melting Point：

-41.2 °C

Boiling Point：

156 °C

Flash Point：

61.8±6.5 °C

Refractive Index：

1.421

Water Solubility：

4.753g/L(20 ºC)

Vapor Pressure：

0.99 mmHg

Peroxide Forming Chemical：

4-Heptanol|B: Compounds that form peroxides on concentration (distillation/evaporation)|1 samples, 30 ppm Peroxide; > 1 yr|Kelly

Safety Information

hazard class code：

R10;R36

safety instructions：

S39-S26-S16

Marks：

Stability/Shelf Life：

Stable. Flammable. Incompatible with oxidizing agents.

Precautionary statement(s)：

P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, P501

Hazard Statements：

H226

GHS Classification：

|Warning|H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P264, P280, P303+P361+P353, P305+P351+P338, P337+P313, P370+P378, P403+P235, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Heptanol Use and Manufacturing

Manufacturing Info：

4-Heptanol: ACTIVE

Use Classification：

Fatty Acyls [FA] -> Fatty alcohols [FA05]

Computed Properties

Molecular Weight:116.20
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:116.120115130
Monoisotopic Mass:116.120115130
Topological Polar Surface Area:20.2
Heavy Atom Count:8
Complexity:37.7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 589-55-9

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