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CAS 106-25-2 Nerol molecular structure lightbox
CAS RN: 106-25-2

Nerol

Product Availability

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5 package records4 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260113 100g In stock Shanghai, Shenzhen Inquiry
Batchno.20250226 25g In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250412 500g In stock Shanghai, Shenzhen Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250526 25ml / 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing, Hebei Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250215 1ml Out of stock 8-10 business days Inquiry
  • Product code: ICTN0077
  • Purity/Analytical Methods: >98.0%(GC)
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106-25-2 / (2Z)-3,7-dimethylocta-2,6-dien-1-ol

3,7-Dimethyl-2,6-octadienol | DTXSID7041380 | RefChem:272597

Standard CAS: 106-25-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
106-25-2
Multi CAS
Yes
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
SMILES
CC(=CCC/C(=C\CO)/C)C
InChI
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
InChIKey
GLZPCOQZEFWAFX-YFHOEESVSA-N
Synonyms
3,7-Dimethyl-2,6-octadienol DTXSID7041380 RefChem:272597 DTXCID5021380 3,7-Dimethyl-2,6-octadien-1-ol

Physical Properties

Melting Point
Crystals; mp: 118 °C /Nerol tetrabromide/ Needles from petroleum ether; mp: 84-86 °C /Nerol allophanate/ < -15 °C
Boiling Point
225 °C BP: 224-225 at 745 mm Hg; 125 °C at 25 mm Hg 103.00 to 105.00 °C. @ 9.00 mm Hg
Density
9.8756 g/cu cm at 20 °C Density: 0.8813 at 15 °C 0.875-0.880
Physical Description
Liquid Liquid with an odor of sweet rose; [Merck Index] Colorless to pale yellow liquid with a pleasant odor; [CAMEO] Colourless liquid; fresh, sweet, rose-like aroma
Appearance
Colorless oily liquid Liquid
State
Liquid
Storage Conditions
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.51
TPSA
20.23

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.9
Consensus LogP
2.64
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
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)
-1.76

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)
Corrosive Irritant
Signal
Danger Warning
GHS Hazard Statements
H315 (97%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (78.6%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (63.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H315: Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, and P501 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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