Aprepitant Impurity 19 - CAS 78-69-3

Catalog:	BB036226
Product Name:	Aprepitant Impurity 19
CAS:	78-69-3
Synonyms:	3,7-Dimethyl-3-octanol

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Computed Properties

IUPAC Name:	3,7-dimethyloctan-3-ol
Description:	Aprepitant Impurity 19 is an impurity of Aprepitant, a novel selective neurokinin-1 (NK-1) receptor antagonist.
Molecular Weight:	158.28
Molecular Formula:	C10H22O
Canonical SMILES:	CCC(C)(CCCC(C)C)O
InChI:	InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChI Key:	DLHQZZUEERVIGQ-UHFFFAOYSA-N
Boiling Point:	193 ℃
Flash Point:	76°C
Density:	0.826 g/mL at 25 ℃ (lit.)
Solubility:	188.9 mg/L at 25 °C (est)
Appearance:	Clear colorless liquid
Storage:	Store at -20 ℃
LogP:	2.97370
Refractive Index:	1.431-1.435
Vapor Pressure:	0.01 [mmHg]

Publication Number	Title	Priority Date
EP-3842407-A1	Ether carboxylic acid composition	20191227
WO-2021122608-A1	Low-molecular gelling agent as fragrant substance dispensing system	20191220
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021122756-A1	Perfumed compositions, process of preparing thereof and uses	20191220
WO-2021123110-A1	Semi-solid natural perfume	20191220

PMID	Publication Date	Title	Journal
18640232	20081101	Fragrance material review on tetrahydrolinalool	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
18618388	20080601	Chemistry around pinene and pinane: a facile synthesis of cyclobutanes and oxatricyclo-derivative of pinane from cis- and trans-pinanols	Chemistry & biodiversity

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[1035840-45-9]
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[1053656-74-8]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P272, P280, P302+P352, P305+P351+P338, P321, P332+P313, P333+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Complexity:	99
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.167065321
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	158.167065321
Rotatable Bond Count:	5
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.3