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CAS 1639-09-4 1-Heptanethiol molecular structure lightbox
CAS RN: 1639-09-4

1-Heptanethiol

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250701 100g Out of stock Inquiry
Batchno.20250307 10g In stock Inquiry
Batchno.20250621 25g In stock Inquiry
Batchno.20260603 5g In stock Inquiry
  • Product code: SSC-071495
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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: 10g
  • Available purity: ≥98%
  • 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 1639-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥98% 0 Out of Stock Shenzhen Inquiry

1639-09-4 / heptane-1-thiol

Standard CAS: 1639-09-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1639-09-4
Multi CAS
No
Molecular Formula
C7H16S
Molecular Weight
132.270000
Exact Mass
132.097272
SMILES
CCCCCCCS
InChI
InChI=1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
InChIKey
VPIAKHNXCOTPAY-UHFFFAOYSA-N

Physical Properties

Melting Point
-46 °F (NIOSH, 2024) -43 °C -46 °F
Boiling Point
351 °F at 760 mmHg (NIOSH, 2024) 175.00 °C. @ 765.00 mm Hg 176 °C 351 °F
Density
0.84 (NIOSH, 2024) - Less dense than water; will float Relative density (water = 1): 0.84 0.840-0.846 0.84
Physical Description
1-heptanethiol is a colorless liquid with a strong unpleasant odor. Mp: -41.3 °C; bp: 177 °C. Density: 0.84 g cm-3. Insoluble in water. Colorless liquid with a strong odor; [NIOSH] Liquid COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Colourless liquid; Onion aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.61
TPSA
1.0000

LogP / Solubility

WLOGP
2.89
MLOGP
2.53
XLogP3
3.9
Consensus LogP
3.11
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-1.48

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
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501
DOT ID (UN/NA Number)
1228
Hazard Class/Division
3
Packing Group
III

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