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CAS 107-54-0 3,5-Dimethyl-1-hexyn-3-ol molecular structure lightbox
CAS RN: 107-54-0

3,5-Dimethyl-1-hexyn-3-ol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260209 25ml / 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shanghai, Shandong, Guangdong 8-10 business days Inquiry
  • Product code: SSC-008457
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 500g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 107-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥97% 0 Out of Stock Hong Kong Inquiry

107-54-0 / 3,5-dimethylhex-1-yn-3-ol

3,5-Dimethyl-1-hexyn-3-ol | 3,5-Dimethylhex-1-yn-3-ol | Surfynol

Standard CAS: 107-54-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
107-54-0
Multi CAS
Yes
Molecular Formula
C8H14O
Molecular Weight
126.200000
Exact Mass
126.104465
SMILES
CC(C)CC(C)(C#C)O
InChI
InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3
InChIKey
NECRQCBKTGZNMH-UHFFFAOYSA-N
Synonyms
3,5-Dimethyl-1-hexyn-3-ol 3,5-Dimethylhex-1-yn-3-ol Surfynol Surfynol 61 1-HEXYN-3-OL, 3,5-DIMETHYL-

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.91
TPSA
20.23

LogP / Solubility

WLOGP
1.42
MLOGP
1.24
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-2.48

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Irritant
Signal
Danger Warning
GHS Hazard Statements
H226 (77.7%): Flammable liquid and vapor [Warning Flammable liquids] H301 (27.5%): Toxic if swallowed [Danger Acute toxicity, oral] H302+H312+H332 (10.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50.8%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (20.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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