(+)-2-Heptanol

C₇H₁₆OCAS 6033-23-4116.20 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₇H₁₆O
Molar mass: 116.20 g/mol
Exact mass: 116.1201 Da
Density: 0.835 g/mL (at 25 °C)
Boiling point: 157–159.5 °C
logP: 1.95Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

Danger

H226 Flammable liquid and vapor27.8% of notifiers
H311 Toxic in contact with skin20.4% of notifiers
H315 Causes skin irritation92.6% of notifiers
H319 Causes serious eye irritation79.6% of notifiers
H335 May cause respiratory irritation72.2% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

6033-23-4

SMILES

CCCCC[C@H](C)O

InChIKey

CETWDUZRCINIHU-ZETCQYMHSA-N

InChI

InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1

Weigh it out

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

Names and synonyms

10 names

2-Heptanol, (2S)-
2-Heptanol, (+)-
2-Heptanol, (S)-
(2S)-2-Heptanol
d-Amylmethylcarbinol
d-2-Heptanol
d-2-Hydroxyheptane
(S)-2-Heptanol
(S)-(+)-2-Heptanol
(2S)-Heptan-2-ol

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.

(R)-(-)-2-Heptanol6033-24-5Enantiomer 2-Heptanol543-49-7Stereo not defined

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

PubChem CAS Common Chemistry NIST WebBook