옥탄디올

2-에틸-1,3-헥산다이올 · 옥탄디올 · 에틸헥산다이올 · 2-에틸-1,3-헥세인다이올 · 2-에틸-1,3-헥산디올 · EHD · ETHYL HEXANEDIOL · ETHOHEXADIOL

식별자 및 물리적 특성

CAS No.	94-96-2
분자식	C8H18O2
평균 분자량	146.23 g/mol
단동위원소 질량	146.13067982 g/mol
SMILES	CCCC(O)C(CC)CO
InChIKey	RWLALWYNXFYRGW-UHFFFAOYSA-N
PubChem CID	7211
ChEMBL	CHEMBL1451179
ChEBI	CHEBI:34273
EC No.	202-377-9
DTXSID	DTXSID4025292
현지명	옥탄디올

화학 및 물리적 성질

XLogP	1.3
극성 표면적	40.5
수소 결합 공여자 수	2
수소 결합 수용자 수	2
회전 가능 결합 수	5
무거운 원자 수	10
형식 전하	0
복잡도	73.7
Polymers	Other Classes -> Alcohols and Polyols, Other
화장품	Cosmetic ingredients (Ethyl Hexanediol) -> CIR (Cosmetic Ingredient Review)Solvent
SpringerMaterials Properties	Boiling point
냄새	ODORLESS100.00%. 냄새 없는
밀도	0.9325 @ 22 °C/4 °CFAINT ODOR OF WITCH HAZELDISTILLATION RANGE 241-249 °CDENSITY: 0.939-0.943 @ 20 °C/20 °C /CRUDE/0.9422 @ 20°C0.933 g/mL at 25 °C (lit.)
Viscosity	323 CENTIPOISES @ 20 °C
Color/Form	SLIGHTLY OILY LIQCOLORLESS LIQUID
용해도	SOL IN WATER 0.6% WT/WTSOLUBILITY OF WATER IN ETHOHEXADIOL 10.8% WT/WTSOL IN ETHANOL, ISOPROPANOL, PROPYLENE GLYCOL, CASTOR OILMISCIBLE WITH CHLOROFORM, DIETHYL ETHER42g/L
인화점	127 °C260 °F (127 °C) (OPEN CUP)265 °F
끓는 점	244.2 °C @ 760 MM HG243.1 °C @760 [mm Hg]241-249 °C (lit.)
녹는점	-40 °C-40 °C (lit.)
증기 밀도	5.035 (vs air)
증기압	<0.01 hPa (20 °C)
굴절률	n20/D 1.451(lit.)
저장 조건	Store below +30°C.
물리적 상태	액체
pKa(산도 계수)	14.85±0.10(Predicted)
색상	투명한
용해도	42g/L(20℃)
Merck	14,3744
BRN	1735324
헨리 상수	7.2×102 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
유전율	15.24
화장품 원료 기능	용제
InChI	1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
InChIKey	RWLALWYNXFYRGW-UHFFFAOYSA-N
SMILES	CCCC(O)C(CC)CO
LogP(분배 계수)	3.63 at 20℃
NIST	1,3-Hexanediol, 2-ethyl-(94-96-2)
EPA	2-Ethyl-1,3-hexanediol (94-96-2)

화학적 성질

2-Ethyl-1,3-hexanediol is an oily, colorless, slightly viscous liquid, that is soluble in alcohol and ether but poorly soluble in water (4.2% at 20°C).

안전 및 규제

GHS 분류	DangerH318: Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
규제 정보	Chemical: 1,3-Hexanediol, 2-ethyl-1,3-Hexanediol, 2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Hexanediol, 2-ethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13598Octylene glycol: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - 1,3-Hexanediol, 2-ethyl-: Environment tier I assessment
유해성 요약	A moderate eye and mucous membrane irritantSkin absorption may cause CNS depression[HSDB] Produces birth defects when given to rats in high dosesNo data on human exposure[REPROTOX] Effects in high-dose animal studies include ataxia, somnolence, and liver changes[RTECS] An irritantMay cause serious injury to eyesMay be absorbed through skin[MSDSonline]
NFPA Hazard Classification	1 - Materials that, under emergency conditions, can cause significant irritation.1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and Categories	Eye Dam. 1 (100%)Eye damage - category 1Serious eye damage/eye irritation - Category 2A
Skin, Eye, and Respiratory Irritations	... MODERATELY IRRITATING TO EYES, MUCOUS MEMBRANES, BUT NOT TO SKIN.

용도

2-Ethyl-1,3-hexanediol is produced commercially by hydrogenating butyraldol (2-ethyl-3-hydroxycaproaldehyde). It is used largely as an insect repellent but also as a solvent for resins and inks, a plasticizer, and a chemical intermediate in the production of polyurethane resins .