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CAS 1119-65-9 2-Heptyne molecular structure lightbox
CAS RN: 1119-65-9

2-Heptyne

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260506 1ml In stock Shanghai, Shandong, Chongqing Inquiry
  • Product code: SSC-012378
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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: 5ml
  • 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 1119-65-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥95% 0 Out of Stock Shanghai Inquiry

1119-65-9 / hept-2-yne

2-HEPTYNE | Hept-2-yne | EINECS 214-285-6

Standard CAS: 1119-65-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1119-65-9
Multi CAS
No
Molecular Formula
C7H12
Molecular Weight
96.170000
Exact Mass
96.093900
SMILES
CCCCC#CC
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3,5,7H2,1-2H3
InChIKey
AMSFEMSYKQQCHL-UHFFFAOYSA-N
Synonyms
2-HEPTYNE Hept-2-yne EINECS 214-285-6 DTXSID90149770 NSC 63874

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.71
Rotatable bonds
2
Molar refractivity
32.97
TPSA
0.0000

LogP / Solubility

WLOGP
2.2
MLOGP
1.92
XLogP3
2.9
Consensus LogP
2.34
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.35
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)
-1.74

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)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (98.1%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (16.7%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (74.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (74.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (74.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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