3-Heptanol

C₇H₁₆OCAS 589-82-2116.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₆O
Molar mass: 116.20 g/mol
Exact mass: 116.1201 Da
Density: 0.8251 g/mL (at 15 °C)
Melting point: 187 °C
Boiling point: 66 °C
logP: 1.95Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor> 99.9% of notifiers
H302 Harmful if swallowed100% of notifiers

Aggregated from 1,694 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number

589-82-2

SMILES

CCCCC(O)CC

InChIKey

RZKSECIXORKHQS-UHFFFAOYSA-N

InChI

InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

Weigh it out

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Names and synonyms

5 names

3-Hydroxyheptane
1-Ethyl-1-pentanol
(±)-3-Heptanol
DL-3-Heptanol
NSC 2586

Work with 3-Heptanol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Octanol20296-29-186 % similar 3-Octanol589-98-086 % similar 3-Decanol1565-81-782 % similar 3-Nonanol624-51-182 % similar Nonan-5-ol623-93-875 % similar 3-Hexanol623-37-071 % similar (3R,6R)-3,6-Octanediol129619-37-065 % similar 6-Undecanol23708-56-764 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Heptanol111-70-6 2,2-Dimethyl-3-pentanol3970-62-5 Hexyl methyl ether4747-07-3 2-Heptanol543-49-7 4-Heptanol589-55-9 3-Ethyl-3-pentanol597-49-9 2,4-Dimethyl-3-pentanol600-36-2 (+)-2-Heptanol6033-23-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia