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CAS 116-26-7 Safranal molecular structure lightbox
CAS RN: 116-26-7

Safranal

Product Availability

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 100g Out of stock Inquiry
Batchno.20250830 10g In stock Shanghai Inquiry
Batchno.20250923 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250114 25g In stock Shanghai, Tianjin Inquiry
Batchno.20251031 5g In stock Shanghai Inquiry
  • Product code: SSC-016021
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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: ≥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 116-26-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

116-26-7 / 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde

Safranal | 2,3-Dihydro-2,2,6-trimethylbenzaldehyde | 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-

Standard CAS: 116-26-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
116-26-7
Multi CAS
No
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
SMILES
CC1=C(C(CC=C1)(C)C)C=O
InChI
InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3
InChIKey
SGAWOGXMMPSZPB-UHFFFAOYSA-N
Synonyms
Safranal 2,3-Dihydro-2,2,6-trimethylbenzaldehyde 1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL- 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde 2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehyde

Physical Properties

Melting Point
< 25 °C
Boiling Point
70.00 °C. @ 1.00 mm Hg
Density
0.968-0.980 (20°)
Physical Description
Solid Pale yellowish oily liquid; powerful, sweet green-floral and somewh/ tobacco-herbaceous odour.
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.3
TPSA
17.07

LogP / Solubility

WLOGP
2.49
MLOGP
2.18
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-1.87

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
H302 (80.4%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (> 99.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (75.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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