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CAS 13877-91-3 OCIMENE molecular structure lightbox
CAS RN: 13877-91-3

OCIMENE

Product Availability

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3 package records3 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong, Chongqing, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260122 5ml In stock Shanghai, Shandong Inquiry
  • Product code: SSC-048703
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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: 100g
  • 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 13877-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

13877-91-3 / 3,7-dimethylocta-1,3,6-triene

Standard CAS: 13877-91-3 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13877-91-3
Multi CAS
No
Molecular Formula
C10H16
Molecular Weight
136.230000
Exact Mass
136.125201
SMILES
CC(=CCC=C(C)C=C)C
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
InChIKey
IHPKGUQCSIINRJ-UHFFFAOYSA-N

Physical Properties

Density
0.801-0.805
Physical Description
Colourless to straw-coloured mobile liquid; warm herbaceous aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
3
Molar refractivity
48
TPSA
0.0000

LogP / Solubility

WLOGP
3.48
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.61
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-1.08

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (98.1%): Flammable liquid and vapor [Warning Flammable liquids] H304 (96%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H412 (70%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501

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