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CAS 1002-28-4 3-Hexyn-1-ol molecular structure lightbox
CAS RN: 1002-28-4

3-Hexyn-1-ol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 1ml / 5ml / 25ml Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-000621
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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: 5g
  • Available purity: ≥95%
  • 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 1002-28-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1002-28-4 / hex-3-yn-1-ol

3-Hexyn-1-ol | hex-3-yn-1-ol | 3-Hexynol

Standard CAS: 1002-28-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002-28-4
Multi CAS
No
Molecular Formula
C6H10O
Molecular Weight
98.140000
Exact Mass
98.073165
SMILES
CCC#CCCO
InChI
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h7H,2,5-6H2,1H3
InChIKey
ODEHKVYXWLXRRR-UHFFFAOYSA-N
Synonyms
3-Hexyn-1-ol hex-3-yn-1-ol 3-Hexynol 3-Hexyne-1-ol X07KYI4GTH

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.77
TPSA
20.23

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
1.1
Consensus LogP
0.85
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
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)
-2.76

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
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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