3-Methyl-3-heptanol

C₈H₁₈OCAS 5582-82-1130.23 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₈H₁₈O
Molar mass: 130.23 g/mol
Exact mass: 130.1358 Da
logP: 2.34Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H315 Causes skin irritation97.7% of notifiers
H318 Causes serious eye damage88.6% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

5582-82-1

SMILES

CCCCC(C)(CC)O

InChIKey

PQOSNJHBSNZITJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3

Weigh it out

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

Work with 3-Methyl-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methyl-3-octanol5340-36-387 % similar 3-Methyl-3-nonanol21078-72-883 % similar 5-Methyl-5-nonanol33933-78-777 % similar 4-Methyl-4-nonanol23418-38-462 % similar 3-Methyl-3-pentanol77-74-759 % similar Tetrahydrolinalool78-69-359 % similar 4-Methyl-1-octyn-4-ol22128-43-457 % similar 1-Methylcyclopentanol1462-03-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylhexanol104-76-7 1-Octanol111-87-5 2-Octanol123-96-6 Dibutyl ether142-96-1 5-Methyl-3-heptanol18720-65-5 2,5-Dimethyl-3-hexanol19550-07-3 4-Ethyl-3-hexanol19780-44-0 3-Octanol20296-29-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook