[email protected]
CAS 1653-40-3 6-Methylheptan-1-ol molecular structure lightbox
CAS RN: 1653-40-3

6-Methylheptan-1-ol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250531 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINM905615
GET A QUOTE

1653-40-3 / 6-methylheptan-1-ol

Standard CAS: 1653-40-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1653-40-3
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
SMILES
CC(C)CCCCCO
InChI
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKey
BWDBEAQIHAEVLV-UHFFFAOYSA-N

Physical Properties

Melting Point
less than 212 °F (USCG, 1999) -106 °C
Boiling Point
367 °F at 760 mmHg (USCG, 1999) 188 °C; 95.8 °C at 20 atm 367 °F
Density
0.832 at 68 °F (USCG, 1999) - Less dense than water; will float 0.8176 at 25 °C Bulk density = 6.95 lb/gal 0.832 0.83
Physical Description
Isooctyl alcohol appears as a clear colorless liquid with a faint pleasant odor. Flash point 180 °F. Less dense than water and insoluble in water. Vapors are heavier than air. Used as a solvent, in the making of cutting and lubricating oils, in hydraulic fluids, and in the production of other chemicals. Liquid Clear, colorless liquid; [NIOSH] Clear, colorless liquid with a faint, pleasant odor. Clear, colorless liquid.
Appearance
Clear, colorless liquid.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.39
TPSA
20.23

LogP / Solubility

WLOGP
2.2
MLOGP
1.92
XLogP3
2.8
Consensus LogP
2.31
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (66.8%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (67.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (65%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (27%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H336 (26.4%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 P273, P391, and P501 P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 P210, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us