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CAS 1604-35-9 3,7,11-trimethyldodecyn-3-ol molecular structure lightbox
CAS RN: 1604-35-9

3,7,11-trimethyldodecyn-3-ol

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251227 100g In stock Shanghai Inquiry
Batchno.20260509 1g In stock Shanghai, Shandong Inquiry
Batchno.20260401 25g In stock Shanghai, Guangdong Inquiry
Batchno.20251222 5g In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS1604-35-9
  • Purity/Analytical Methods: >99.0%
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1604-35-9 / 3,7,11-trimethyldodec-1-yn-3-ol

Standard CAS: 1604-35-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1604-35-9
Multi CAS
No
Molecular Formula
C15H28O
Molecular Weight
224.380000
Exact Mass
224.214016
SMILES
CC(C)CCCC(C)CCCC(C)(C#C)O
InChI
InChI=1S/C15H28O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h1,13-14,16H,7-12H2,2-5H3
InChIKey
OWRXWSVBJIIORE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.87
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
71.16
TPSA
20.23

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
4.9
Consensus LogP
4.14
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.25

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
2.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (99.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H411 (97.2%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501

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