2-Heptanol

C₇H₁₆OCAS 543-49-7116.20 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₇H₁₆O
Molar mass: 116.20 g/mol
Exact mass: 116.1201 Da
Density: 0.82 g/mL
Melting point: 80–81 °C
Boiling point: 158–160 °C
Flash point: 71 °C (closed cup)
Water solubility: 3.5 g/L
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 vapor96.6% of notifiers
H312 Harmful in contact with skin99.8% of notifiers
H315 Causes skin irritation94.3% of notifiers
H319 Causes serious eye irritation97.6% of notifiers

Aggregated from 1,799 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P317, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P501

Identifiers

CAS number

543-49-7

SMILES

CCCCCC(C)O

InChIKey

CETWDUZRCINIHU-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names

Amyl methyl carbinol
s-Heptyl alcohol
2-Hydroxyheptane
Methyl amyl carbinol
2-Heptyl alcohol
1-Methylhexanol
(±)-2-Heptanol
DL-Heptan-2-ol
NSC 2220

Reactions

2-Heptanolproduct

Work with 2-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-2-Heptanol6033-23-4Defined stereoisomer (R)-(-)-2-Heptanol6033-24-5Defined stereoisomer

Similar compounds

(±)-2-Dodecanol10203-28-895 % similar (±)-2-Decanol1120-06-595 % similar 2-Octanol123-96-695 % similar (±)-2-Undecanol1653-30-195 % similar 2-Octanol4128-31-895 % similar (R)-2-Octanol5978-70-195 % similar (+)-2-Octanol6169-06-895 % similar 2-Nonanol628-99-995 % 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 4-Heptanol589-55-9 3-Heptanol589-82-2 3-Ethyl-3-pentanol597-49-9 2,4-Dimethyl-3-pentanol600-36-2

Elsewhere

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