5-Propyl-1,3-benzenediol

C₉H₁₂O₂CAS 500-49-2152.19 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₂O₂
Molar mass: 152.19 g/mol
Exact mass: 152.0837 Da
logP: 2.05Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

500-49-2

SMILES

CCCC1=CC(=CC(=C1)O)O

InChIKey

FRNQLQRBNSSJBK-UHFFFAOYSA-N

InChI

InChI=1S/C9H12O2/c1-2-3-7-4-8(10)6-9(11)5-7/h4-6,10-11H,2-3H2,1H3

Weigh it out

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

Names and synonyms

1 names

5-Propylbenzene-1,3-diol

Work with 5-Propyl-1,3-benzenediol

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

Olivetol500-66-372 % similar 4-Propylphenol645-56-763 % similar 4-(4-N-Propylphenyl)phenol59748-39-956 % similar 6-Propyl-2-naphthol2776-56-953 % similar 1,3-Difluoro-5-propylbenzene183245-00-348 % similar Tetrapropylenebenzene25265-78-548 % similar 3,5-Dihydroxybenzyl alcohol29654-55-548 % similar 4-Butylphenol1638-22-846 % similar

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

Same formula

3-(4-Hydroxyphenyl)-1-propanol10210-17-0 Ketoisophorone1125-21-9 Benzaldehyde dimethyl acetal1125-88-8 2-(3-Methylphenoxy)ethanol13605-19-1 2-Phenyl-1,3-propanediol1570-95-2 (S)-1-(4-Methoxyphenyl)ethanol1572-97-0 Bicyclo[3.3.1]nonane-2,6-dione16473-11-3 (R)-(-)-2-Methoxy-2-phenylethanol17628-72-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook